3-(3,5-Dibromophenyl)propanoic acid

Introduction

CAS No. :	923977-15-5	MDL No. :	MFCD11973898
Formula :	C9H8Br2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AMKWPMUHANVQSZ-UHFFFAOYSA-N
M.W :	307.97	Pubchem ID :	16038256
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 :	58.19
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0465 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0952 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0165 mg/ml ; 0.0000537 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

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

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