4-((1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yl)oxy)-4-oxobutanoic acid hydrochlo

Introduction

CAS No. :	135159-51-2	MDL No. :	MFCD00887582
Formula :	C24H32ClNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POQBIDFFYCYHOB-UHFFFAOYSA-N
M.W :	465.97	Pubchem ID :	444005
Synonyms :	MCI-9042;Sarpogrelate (hydrochloride);Sarpogrelate hydrochloride	Chemical Name :	4-((1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yl)oxy)-4-oxobutanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.06
TPSA :	85.3 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 :	Yes
Log Kp (skin permeation) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.203 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.166 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000218 mg/ml ; 0.000000469 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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