4-Ethyl-3-nitroaniline

Introduction

CAS No. :	51529-96-5	MDL No. :	MFCD09971452
Formula :	C8H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUVUXCBBKYHSLC-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	22708680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.44
TPSA :	71.84 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.859 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.166 mg/ml ; 0.000999 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.04 mg/ml ; 0.00627 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:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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