(Z)-5-(4-Chlorophenyl)-3-phenylpent-2-enoic acid

Introduction

CAS No. :	1180676-32-7	MDL No. :	MFCD17215962
Formula :	C17H15ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLJYFDRQFPQGNY-QINSGFPZSA-N
M.W :	286.75	Pubchem ID :	44141940
Synonyms :		Chemical Name :	(Z)-5-(4-Chlorophenyl)-3-phenylpent-2-enoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.22
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	4.2

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00387 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.000902 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000457 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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