4-(3,4-Dichlorophenyl)-4-phenylbutanoic acid

Introduction

CAS No. :	79560-18-2	MDL No. :	MFCD09833046
Formula :	C16H14Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBLZQVJTLMFDCG-UHFFFAOYSA-N
M.W :	309.19	Pubchem ID :	9904723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.11
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	4.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00211 mg/ml ; 0.00000683 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000535 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.36
Solubility :	0.000134 mg/ml ; 0.000000434 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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