1-(3-Amino-4-nitrophenyl)ethanone

Introduction

CAS No. :	79127-41-6	MDL No. :	MFCD28670263
Formula :	C8H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZEMSRDUCNVNEMB-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	14762760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.86
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.33 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	0.801 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.17 mg/ml ; 0.0176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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