Methyl 4-amino-3-nitrobenzoate

Introduction

CAS No. :	3987-92-6	MDL No. :	MFCD00017562
Formula :	C8H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNTLUEZVPLRQEV-UHFFFAOYSA-N
M.W :	196.16	Pubchem ID :	3941008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	50.95
TPSA :	98.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	-1.14
Consensus Log Po/w :	0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.81 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-2.71
Solubility :	0.381 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	6.2 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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