4-(Bromomethyl)-3-nitrobenzoic acid

Introduction

CAS No. :	55715-03-2	MDL No. :	MFCD00216575
Formula :	C8H6BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMAHVAFURJBOFV-UHFFFAOYSA-N
M.W :	260.04	Pubchem ID :	132386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.06
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.484 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.162 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	1.01 mg/ml ; 0.00387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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