142835-44-7 2-(4-Nitrobenzyl)aniline

Introduction

CAS No. :	142835-44-7	MDL No. :	MFCD31619095
Formula :	C13H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNLDJACFNUNPBU-UHFFFAOYSA-N
M.W :	228.25	Pubchem ID :	85651390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.12
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.121 mg/ml ; 0.000532 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0321 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0102 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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