Methyl 3-amino-4-bromo-2-nitrobenzoate

Introduction

CAS No. :	1207175-60-7	MDL No. :	MFCD13677167
Formula :	C8H7BrN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MCEBXXSZFFMJLM-UHFFFAOYSA-N
M.W :	275.06	Pubchem ID :	45790146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.65
TPSA :	98.14 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.269 mg/ml ; 0.000976 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0376 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.24 mg/ml ; 0.0045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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