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Patchouli alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Patchouli alcohol
IUPAC Name: (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
Molecular Formula: C15H26O
SMILES: CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O
Inchi: 1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
Inchi Key: GGHMUJBZYLPWFD-CUZKYEQNSA-N
Cas No: 5986-55-0

Functional Group

Phenol

Drug Likeness

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

Cross References

PubChem: 10955174
Zinc: ZINC14984468
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 222.198
Molar Refractivity 68.56
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 4
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 55.00 to 58.00
Boiling Point (°C@760.00mm Hg) 287.00 to 288.00
Vapor Pressure (mmHg@25.00 °C) 0.000278
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.61
iLOGP 2.96
XLOGP3 4.05
WLOGP 3.61
MLOGP 3.81
ESOL Log S -3.77
ESOL Solubility (mg/ml) 0.038
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.18
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.18
Silicos-IT Solubility (mg/ml) 0.15
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) -4.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.883
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.125
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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