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(+)-Terpinen-4-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (+)-Terpinen-4-ol
IUPAC Name: (1S)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
Molecular Formula: C13H24O3
SMILES: CC1=CCC(CC1)(C(C)C)O
Inchi: 1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1
Inchi Key: WRYLYDPHFGVWKC-SNVBAGLBSA-N
Cas No: 2438-10-0

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 2724161
Zinc: ZINC3861537
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.33
Mass (g/mol) 154.136
Molar Refractivity 64.94
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 1
TPSA 46.53
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 211.00 to 213.00
Vapor Pressure (mmHg@25.00 °C) 0.048
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 2.504
iLOGP 3.08
XLOGP3 3.75
WLOGP 2.37
MLOGP 2.15
ESOL Log S -3.35
ESOL Solubility (mg/ml) 0.101
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.42
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.62
Silicos-IT Solubility (mg/ml) 5.44
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.41
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.047
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