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Perphenazine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Perphenazine
IUPAC Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
Molecular Formula: C21H26ClN3OS
SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
Inchi: 1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
Inchi Key: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Cas No: 58-39-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 4748
Zinc: ZINC19228902
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 403.97
Mass (g/mol) 403.149
Molar Refractivity 124.08
Net Charge 1
HBD 1
HBA 3
Rt Bonds 6
Rings 4
TPSA 55.25
Hetero Atoms 6
Heavy Atoms 27
Aromatic Heavy Atoms 12
Melting Point (°C) 97
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 3.943
iLOGP 3.86
XLOGP3 4.20
WLOGP 2.80
MLOGP 3.52
ESOL Log S -4.92
ESOL Solubility (mg/ml) 0.005
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.07
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.12
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 1
Log Kp (cm/s) -5.78
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.958
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.847
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 1
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 1