Butyl cyclopropanesulfonate

Introduction

CAS No. :	83635-12-5	MDL No. :	MFCD09261379
Formula :	C7H14O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWGWOTXVWXTFMB-UHFFFAOYSA-N
M.W :	178.25	Pubchem ID :	10464888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.7
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.28 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.28 mg/ml ; 0.0072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.21 mg/ml ; 0.018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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