(R)-2-(2-((R)-1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine fumarate

Introduction

CAS No. :	14976-57-9	MDL No. :	MFCD00137486
Formula :	C25H30ClNO5	Boiling Point :	-
Linear Structure Formula :	C21H26ClNO·C4H4O4	InChI Key :	PMGQWSIVQFOFOQ-YKVZVUFRSA-N
M.W :	459.96	Pubchem ID :	5281069
Synonyms :	HS-592 fumarate;Meclastine fumarate;Clemastine (fumarate)	Chemical Name :	(R)-2-(2-((R)-1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine fumarate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.44
TPSA :	87.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0584 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0769 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000381 mg/ml ; 0.0000000828 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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