N-(4-Hydroxycyclohexyl)methanesulfonamide

Introduction

CAS No. :	1157109-50-6	MDL No. :	MFCD12179278
Formula :	C7H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOGRIUMAMGIKTI-UHFFFAOYSA-N
M.W :	193.26	Pubchem ID :	43393108
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.58
TPSA :	74.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	24.7 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	15.3 mg/ml ; 0.0793 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	25.5 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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