2-Nitro-5-(phenylthio)aniline

Introduction

CAS No. :	43156-47-4	MDL No. :	MFCD00129835
Formula :	C12H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJGJUXSVUPXOHL-UHFFFAOYSA-N
M.W :	246.28	Pubchem ID :	170737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.23
TPSA :	97.14 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.043 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-4.99
Solubility :	0.00249 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0218 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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