4-Bromo-3-methyl-2-nitrophenol

Introduction

CAS No. :	85598-12-5	MDL No. :	MFCD17016113
Formula :	C7H6BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXNNJFUSAYWUFT-UHFFFAOYSA-N
M.W :	232.03	Pubchem ID :	13088179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.95
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0124 mg/ml ; 0.0000534 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.000992 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.823 mg/ml ; 0.00355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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