Methyl 6-chloro-6-oxohexanoate

Introduction

CAS No. :	35444-44-1	MDL No. :	MFCD00013661
Formula :	C7H11ClO3	Boiling Point :	-
Linear Structure Formula :	ClOC(CH2)4CO2CH3	InChI Key :	HDLGIEZOMYJKAK-UHFFFAOYSA-N
M.W :	178.61	Pubchem ID :	520737
Synonyms :		Chemical Name :	Methyl 6-chloro-6-oxohexanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.04
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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.32 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	1.09 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.3 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P303+P361+P353-P210-P501-P402+P404-P422-P260-P301+P330+P331-P305+P351+P338	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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