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Indisan

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Indisan
IUPAC Name: 1-(2,2,3-trimethyl-1-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol
Molecular Formula: C7H11NO
SMILES: CC1C2CCC(C2)(C1(C)C)C3(CCCCC3)O
Inchi: 1S/C16H28O/c1-12-13-7-10-15(11-13,14(12,2)3)16(17)8-5-4-6-9-16/h12-13,17H,4-11H2,1-3H3
Inchi Key: JMLPIRYUSKIOGR-UHFFFAOYSA-N
Cas No: 80748-58-9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 17824126
Zinc: ZINC95817500
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 125.17
Mass (g/mol) 236.214
Molar Refractivity 35.89
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 3
TPSA 26.03
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 131.00 to 132.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 4.144
iLOGP 2.10
XLOGP3 2.07
WLOGP 2.02
MLOGP 0.67
ESOL Log S -2.13
ESOL Solubility (mg/ml) 0.921
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.25
Ali Solubility (mg/ml) 0.71
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.2
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.755
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.782
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0