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Cyclizine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cyclizine
IUPAC Name: 1-benzhydryl-4-methylpiperazine
Molecular Formula: C18H22N2
SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
Inchi: 1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
Inchi Key: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Cas No: 82-92-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 6726
Zinc: ZINC19156872
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 266.38
Mass (g/mol) 266.178
Molar Refractivity 91.44
Net Charge 1
HBD
HBA 2
Rt Bonds 3
Rings 3
TPSA 6.48
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 105.5-107.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 3.023
iLOGP 3.25
XLOGP3 3.63
WLOGP 1.94
MLOGP 3.01
ESOL Log S -4.02
ESOL Solubility (mg/ml) 0.025
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -3.45
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.13
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 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.707
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.284
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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 1