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Diphenidol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Diphenidol
IUPAC Name: 1,1-diphenyl-4-piperidin-1-ylbutan-1-ol
Molecular Formula: C21H27NO
SMILES: C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
Inchi: 1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
Inchi Key: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Cas No: 972-02-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 3055
Zinc: ZINC968266
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 309.45
Mass (g/mol) 309.209
Molar Refractivity 100.09
Net Charge 1
HBD 1
HBA 2
Rt Bonds 6
Rings 3
TPSA 23.47
Hetero Atoms 2
Heavy Atoms 23
Aromatic Heavy Atoms 12
Melting Point (°C) 212-214
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 4.189
iLOGP 3.46
XLOGP3 4.15
WLOGP 3.70
MLOGP 3.69
ESOL Log S -4.36
ESOL Solubility (mg/ml) 0.013
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.35
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.31
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.014
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.514
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 1