3-Bromo-5-nitrophenol

Introduction

CAS No. :	116632-23-6	MDL No. :	MFCD09965960
Formula :	C6H4BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJQGLUHOAIZTNK-UHFFFAOYSA-N
M.W :	218.01	Pubchem ID :	10488984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	44.99
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0603 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0115 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.89 mg/ml ; 0.00867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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