5-Bromo-2-nitro-N-phenylaniline

Introduction

CAS No. :	6311-47-3	MDL No. :	MFCD22056128
Formula :	C12H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXYRBUVRDFHDGD-UHFFFAOYSA-N
M.W :	293.12	Pubchem ID :	238696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.51
TPSA :	57.85 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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00556 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00154 mg/ml ; 0.00000525 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00189 mg/ml ; 0.00000646 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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

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