4-Nitrothiophenol

Introduction

CAS No. :	1849-36-1	MDL No. :	MFCD00007343
Formula :	C6H5NO2S	Boiling Point :	-
Linear Structure Formula :	NO2(C6H4)SH	InChI Key :	AXBVSRMHOPMXBA-UHFFFAOYSA-N
M.W :	155.17	Pubchem ID :	15809
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.52
TPSA :	84.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.409 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0362 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.07 mg/ml ; 0.0134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	3335
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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