4-Nitrothioanisole

Introduction

CAS No. :	701-57-5	MDL No. :	MFCD00010868
Formula :	C7H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEZGPRYOJVPJKL-UHFFFAOYSA-N
M.W :	169.20	Pubchem ID :	96109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.99
TPSA :	71.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.277 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0321 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.909 mg/ml ; 0.00537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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