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Digitoxin

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Digitoxin
IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular Formula: C41H64O13
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O
Inchi: 1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
Inchi Key: WDJUZGPOPHTGOT-XUDUSOBPSA-N
Cas No: 71-63-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 4

Cross References

PubChem: 441207
Zinc: ZINC95862733
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 764.94
Mass (g/mol) 764.435
Molar Refractivity 194.94
Net Charge
HBD 5
HBA 13
Rt Bonds 7
Rings 8
TPSA 182.83
Hetero Atoms 13
Heavy Atoms 54
Aromatic Heavy Atoms 0
Melting Point (°C) 255.5
Boiling Point (°C@760.00mm Hg) 1.09X10-27 mm
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP 3.247
iLOGP 5.31
XLOGP3 1.85
WLOGP 3.25
MLOGP 1.12
ESOL Log S -5.29
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.31
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.26
Silicos-IT Solubility (mg/ml) 4.23
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -9.65
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.055
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 5.237
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 1
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