1-Chloro-2-methyl-1-oxopropan-2-yl acetate

Introduction

CAS No. :	40635-66-3	MDL No. :	MFCD00000708
Formula :	C6H9ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBTCRFLJLUNCLL-UHFFFAOYSA-N
M.W :	164.59	Pubchem ID :	123496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.27
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.59 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	2.67 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	7.61 mg/ml ; 0.0462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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