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Clemastine fumarate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Clemastine fumarate
IUPAC Name: (E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
Molecular Formula: C25H30ClNO5
SMILES: C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)C(=O)O
Inchi: 1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
Inchi Key: PMGQWSIVQFOFOQ-YKVZVUFRSA-N
Cas No: 14976-57-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 5281069
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 285.34
Mass (g/mol) 459.181
Molar Refractivity 81.78
Net Charge
HBD 1
HBA 4
Rt Bonds 0
Rings
TPSA 49.77
Hetero Atoms
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) 177-178
Boiling Point (°C@760.00mm Hg) 154 at 0.02 mm Hg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP
iLOGP 2.23
XLOGP3 1.84
WLOGP 1.25
MLOGP 1.74
ESOL Log S -2.98
ESOL Solubility (mg/ml) 0.299
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.89
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.23
Silicos-IT Solubility (mg/ml) 0.17
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -6.73
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.148
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.144
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
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 0