3-Bromo-5-cyanobenzoic acid

Introduction

CAS No. :	453566-14-8	MDL No. :	MFCD09261037
Formula :	C8H4BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJJKUQVSSJSXLJ-UHFFFAOYSA-N
M.W :	226.03	Pubchem ID :	21942542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.82
TPSA :	61.09 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.434 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.389 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.434 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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