1-Nitronaphthalen-2-amine

Introduction

CAS No. :	606-57-5	MDL No. :	MFCD00021462
Formula :	C10H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNWGFQCTJCIODS-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	11823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.17
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0994 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0172 mg/ml ; 0.0000916 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.151 mg/ml ; 0.0008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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

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