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4-Thujanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Thujanol
IUPAC Name: (1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
Molecular Formula: C10H18O
SMILES: CC(C)C12CCC(C1C2)(C)O
Inchi: 1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
Inchi Key: KXSDPILWMGFJMM-AEJSXWLSSA-N
Cas No: 17699-16-0

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: 6326181
Zinc: ZINC5442645
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 154.136
Molar Refractivity 46.90
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 2
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 201.00 to 202.00
Vapor Pressure (mmHg@25.00 °C) 0.075
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.194
iLOGP 2.48
XLOGP3 2.12
WLOGP 2.19
MLOGP 2.45
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.33
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.18
Ali Solubility (mg/ml) 1.03
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 1.92
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) -5.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.51
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.018
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