S-(2-Acetamidoethyl) cyclohexanecarbothioate

Introduction

CAS No. :	143765-02-0	MDL No. :	MFCD30609580
Formula :	C11H19NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGDLYRNYJORDEX-UHFFFAOYSA-N
M.W :	229.34	Pubchem ID :	71345257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.67
TPSA :	71.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.6 mg/ml ; 0.00696 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.152 mg/ml ; 0.000662 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.602 mg/ml ; 0.00262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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