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Isohexestrol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Isohexestrol
IUPAC Name: 4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
Molecular Formula: C18H22O2
SMILES: CC[C@@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O
Inchi: 1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m0/s1
Inchi Key: PBBGSZCBWVPOOL-ROUUACIJSA-N
Cas No: 5776-72-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 234907
Zinc: ZINC56546
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.37
Mass (g/mol) 270.162
Molar Refractivity 83.98
Net Charge
HBD 2
HBA 2
Rt Bonds 5
Rings 2
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 185-188
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 4.785
iLOGP 2.65
XLOGP3 5.17
WLOGP 4.79
MLOGP 3.94
ESOL Log S -4.89
ESOL Solubility (mg/ml) 0.004
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.77
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.45
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -4.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.798
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.551
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 0
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0