36394-75-9 (S)-(-)-2-acetoxypropionylchloride

Introduction

CAS No. :	36394-75-9	MDL No. :	MFCD00145252
Formula :	C5H7ClO3	Boiling Point :	-
Linear Structure Formula :	ClCOCH(CH3)OCOCH3	InChI Key :	ALHZEIINTQJLOT-VKHMYHEASA-N
M.W :	150.56	Pubchem ID :	11094804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.43
TPSA :	43.37 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.23 mg/ml ; 0.0547 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	3.84 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	17.3 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P333+P313-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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