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Nopol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Nopol
IUPAC Name: 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol
Molecular Formula: C6H11NO
SMILES: CC1(C2CC=C(C1C2)CCO)C
Inchi: 1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3
Inchi Key: ROKSAUSPJGWCSM-UHFFFAOYSA-N
Cas No: 128-50-7

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 31408
Zinc: ZINC1087344
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 113.16
Mass (g/mol) 166.136
Molar Refractivity 36.94
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 3
TPSA 21.59
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 230.00 
Vapor Pressure (mmHg@25.00 °C) 0.009
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.361
iLOGP 1.94
XLOGP3 0.50
WLOGP 0.83
MLOGP 0.88
ESOL Log S -0.86
ESOL Solubility (mg/ml) 15.7
ESOL Solubility (mol/l) 0.139
ESOL Class: esol_class Very soluble
Ali Log S -0.52
Ali Solubility (mg/ml) 33.9
Ali Solubility (mol/l) 0.3
Ali Class Very soluble
Silicos-IT LogSw -1.13
Silicos-IT Solubility (mg/ml) 8.47
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.602
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.815
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
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