Methyl 6-oxohexanoate

Introduction

CAS No. :	6654-36-0	MDL No. :	MFCD00063422
Formula :	C7H12O3	Boiling Point :	-
Linear Structure Formula :	CHO(CH2)4COOCH3	InChI Key :	FDNFXHCDOASWAY-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	81164
Synonyms :		Chemical Name :	Methyl 6-oxohexanoate

Physicochemical Properties

Num. heavy atoms :	10
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 :	37.25
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	41.0 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	22.6 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	4.55 mg/ml ; 0.0316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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