3-(4-Chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate

Introduction

CAS No. :	113-92-8	MDL No. :	MFCD00069225
Formula :	C20H23ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	390.86	Pubchem ID :	-
Synonyms :	Chlorphenamine maleate;Chlorpheniramine (maleate);Chlor-100;Chlo-Amine;Bayer Brand of Chlorpheniramine Maleate;Neorestamin;Deconamine;Chlortrimeton;Piriton;Chlorprophenpyridamine;(±)-Chlorpheniramine;NCI-C55265	Chemical Name :	3-(4-Chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.24
TPSA :	90.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	2.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	1.1 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	2.76 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000292 mg/ml ; 0.000000748 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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