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L-Borneol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: L-Borneol
IUPAC Name: (2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Molecular Formula: C10H14O
SMILES: CC1(C2CCC1(C(C2)O)C)C
Inchi: 1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1
Inchi Key: DTGKSKDOIYIVQL-CCNFQMFXSA-N
Cas No: 464-45-9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 439569
Zinc: ZINC100046351
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 154.136
Molar Refractivity 47.32
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 206.00 to 208.00
Boiling Point (°C@760.00mm Hg) 203.00 to 204.00
Vapor Pressure (mmHg@25.00 °C) 0.04
Vapor Density (Air =1) 5.3
Fraction Csp3 0.50
LogP 2.194
iLOGP 2.27
XLOGP3 2.71
WLOGP 2.49
MLOGP 2.10
ESOL Log S -2.41
ESOL Solubility (mg/ml) 0.581
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.72
Ali Solubility (mg/ml) 0.29
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.16
Silicos-IT Solubility (mg/ml) 1.04
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.853
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.342
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 0
OCT2 inhibitor 0