4-(Methylthio)aniline

Introduction

CAS No. :	104-96-1	MDL No. :	MFCD00007889
Formula :	C7H9NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKFROQCFVXOUPW-UHFFFAOYSA-N
M.W :	139.22	Pubchem ID :	66038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.57
TPSA :	51.32 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.814 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.5 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.432 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P311-P330-P361-P363-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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