3-(4-Bromo-2-chlorophenyl)propanoic acid

Introduction

CAS No. :	1261725-56-7	MDL No. :	MFCD18390614
Formula :	C9H8BrClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCIKFHHUZOYOQF-UHFFFAOYSA-N
M.W :	263.52	Pubchem ID :	83738503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.5
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0819 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.094 mg/ml ; 0.000357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0234 mg/ml ; 0.0000889 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

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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