2-(Ethylthio)aniline

Introduction

CAS No. :	13920-91-7	MDL No. :	MFCD08691983
Formula :	C8H11NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXFMPJRLJLBBRQ-UHFFFAOYSA-N
M.W :	153.24	Pubchem ID :	10149009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.24 mg/ml ; 0.00811 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.846 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.183 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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