Cyclohexyl 4-methylbenzenesulfonate

Introduction

CAS No. :	953-91-3	MDL No. :	MFCD00014291
Formula :	C13H18O3S	Boiling Point :	-
Linear Structure Formula :	CH3C6H4SO3C6H11	InChI Key :	OHHPZPDQZMUTCA-UHFFFAOYSA-N
M.W :	254.35	Pubchem ID :	13722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.51
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0625 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0182 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0327 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

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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