Isopropyl cyclopropanesulfonate

Introduction

CAS No. :	146475-51-6	MDL No. :	MFCD21606956
Formula :	C6H12O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XKRMLHDJNYNCHZ-UHFFFAOYSA-N
M.W :	164.22	Pubchem ID :	10241129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.89
TPSA :	51.75 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	8.42 mg/ml ; 0.0513 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.47 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	18.0 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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