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O-Palmitoylpullulan

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: O-Palmitoylpullulan
IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl hexadecanoate
Molecular Formula: C40H72O22
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Inchi: 1S/C40H72O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(43)55-19-23-36(62-39-32(51)27(46)25(44)20(16-41)58-39)30(49)34(53)38(60-23)56-18-22-26(45)28(47)33(52)40(59-22)61-35-21(17-42)57-37(54)31(50)29(35)48/h20-23,25-42,44-54H,2-19H2,1H3/t20-,21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
Inchi Key: CRBPUTPGJMOLKF-XKAQZKNMSA-N
Cas No: 53572-58-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 3
Veber Violations 1
Egan Violations 2
Muegge Violations 3

Cross References

PubChem: 3085039
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 792.02
Mass (g/mol) 904.452
Molar Refractivity 135.48
Net Charge
HBD 2
HBA 10
Rt Bonds 4
Rings
TPSA 197.92
Hetero Atoms
Heavy Atoms 36
Aromatic Heavy Atoms 18
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.05
LogP
iLOGP 0.71
XLOGP3 5.18
WLOGP 6.47
MLOGP 4.12
ESOL Log S -8.12
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -9.08
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -7.97
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.45
Bioavailability Score 0.11
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.73
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.768
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0