37517-81-0|Methyl 3-chloro-3-oxopropanoate

Introduction

CAS No. :	37517-81-0	MDL No. :	MFCD00013657
Formula :	C4H5ClO3	Boiling Point :	No data available
Linear Structure Formula :	CH3OC(O)CH2COCl	InChI Key :	UTBCRHAMJFMIIR-UHFFFAOYSA-N
M.W :	136.53	Pubchem ID :	123460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.62
TPSA :	43.37 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.56

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 :	18.3 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	11.0 mg/ml ; 0.0804 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	17.4 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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