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Cellothyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cellothyl
IUPAC Name: 6-(hydroxymethyl)-5-methoxy-2-[4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-3,4-diol
Molecular Formula: C17H32O11
SMILES: COCC1C(C(C(C(O1)OC)OC)OC)OC2C(C(C(C(O2)CO)OC)O)O
Inchi: 1S/C17H32O11/c1-21-7-9-13(14(23-3)15(24-4)17(25-5)27-9)28-16-11(20)10(19)12(22-2)8(6-18)26-16/h8-20H,6-7H2,1-5H3
Inchi Key: WHJKCPTVEYZNOG-UHFFFAOYSA-N
Cas No: 99638-59-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 6850753
Zinc: ZINC38189420
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 412.43
Mass (g/mol) 412.194
Molar Refractivity 91.77
Net Charge
HBD 3
HBA 11
Rt Bonds 9
Rings 2
TPSA 134.53
Hetero Atoms 11
Heavy Atoms 28
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -2.127
iLOGP 2.37
XLOGP3 -2.60
WLOGP -2.13
MLOGP -3.08
ESOL Log S -0.17
ESOL Solubility (mg/ml) 282
ESOL Solubility (mol/l) 0.684
ESOL Class: esol_class Very soluble
Ali Log S 0.32
Ali Solubility (mg/ml) 865
Ali Solubility (mol/l) 2.1
Ali Class Highly soluble
Silicos-IT LogSw 0.79
Silicos-IT Solubility (mg/ml) 2550
Silicos-IT Solubility (mol/l) 6.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.66
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.697
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.938
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0