OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Colchicine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Colchicine
IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Molecular Formula: C22H25NO6
SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Inchi: 1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
Inchi Key: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Cas No: 64-86-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 6167
Zinc: ZINC621853
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 399.44
Mass (g/mol) 399.168
Molar Refractivity 109.36
Net Charge
HBD 1
HBA 6
Rt Bonds 6
Rings 3
TPSA 83.09
Hetero Atoms 7
Heavy Atoms 29
Aromatic Heavy Atoms 13
Melting Point (°C) 156
Boiling Point (°C@760.00mm Hg) 726.03
Vapor Pressure (mmHg@25.00 °C) 3.2
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 2.872
iLOGP 3.21
XLOGP3 1.03
WLOGP 2.55
MLOGP 1.02
ESOL Log S -2.90
ESOL Solubility (mg/ml) 0.502
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.36
Ali Solubility (mg/ml) 1.72
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -6.66
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.485
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.225
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0