(S)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 4-methylbenzenesulfinate

Introduction

CAS No. :	1517-82-4	MDL No. :	MFCD00010192
Formula :	C17H26O2S	Boiling Point :	-
Linear Structure Formula :	CHCH3(CH2)3CHOCHCH(CH3)2SOC6H4CH3	InChI Key :	-
M.W :	294.45	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.05
TPSA :	45.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	5.29
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00326 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000297 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00561 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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