S-(2-(1-(2-Ethylbutyl)cyclohexane-1-carboxamido)phenyl) 2-methylpropanethioate

Introduction

CAS No. :	211513-37-0	MDL No. :	MFCD06407886
Formula :	C23H35NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZQLWPMZQVHJED-UHFFFAOYSA-N
M.W :	389.59	Pubchem ID :	6918540
Synonyms :	RO4607381;JTT-705	Chemical Name :	S-(2-(1-(2-Ethylbutyl)cyclohexane-1-carboxamido)phenyl) 2-methylpropanethioate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.6
TPSA :	71.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	7.11
Log Po/w (WLOGP) :	6.49
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	5.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.24
Solubility :	0.000225 mg/ml ; 0.000000576 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.43
Solubility :	0.00000145 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000487 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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