2-(Benzyloxy)-4-nitroaniline

Introduction

CAS No. :	25945-96-4	MDL No. :	MFCD00276800
Formula :	C13H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTBQGZCBYVALOL-UHFFFAOYSA-N
M.W :	244.25	Pubchem ID :	2775797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.65
TPSA :	81.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.162 mg/ml ; 0.000664 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0323 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.02 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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