(3-Bromo-5-nitrophenyl)methanol

Introduction

CAS No. :	139194-79-9	MDL No. :	MFCD09056873
Formula :	C7H6BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIXGOPRKQQGTHO-UHFFFAOYSA-N
M.W :	232.03	Pubchem ID :	14866972
Synonyms :		Chemical Name :	(3-Bromo-5-nitrophenyl)methanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.09
TPSA :	66.05 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.735 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.643 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.792 mg/ml ; 0.00341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P363-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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