Methyl 3-bromo-4-hydroxy-5-nitrobenzoate

Introduction

CAS No. :	40258-72-8	MDL No. :	MFCD08689690
Formula :	C8H6BrNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVNQBMGIVJNPJH-UHFFFAOYSA-N
M.W :	276.04	Pubchem ID :	14985559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.27
TPSA :	92.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.167 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0233 mg/ml ; 0.0000843 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	2.05 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

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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