N-Butyl-4-nitroaniline

Introduction

CAS No. :	58259-34-0	MDL No. :	MFCD00024635
Formula :	C10H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCTYPOBEIDJYGF-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	3801140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.99
TPSA :	57.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.128 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.00963 mg/ml ; 0.0000496 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0713 mg/ml ; 0.000367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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