Methyl 3-(chlorosulfonyl)propanoate

Introduction

CAS No. :	15441-07-3	MDL No. :	MFCD07339056
Formula :	C4H7ClO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWJZGJNMJBUUMC-UHFFFAOYSA-N
M.W :	186.61	Pubchem ID :	4962888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.39
TPSA :	68.82 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	25.4 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	11.4 mg/ml ; 0.061 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	9.16 mg/ml ; 0.0491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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