Dimethyl pimelate

Introduction

CAS No. :	1732-08-7	MDL No. :	MFCD00008470
Formula :	C9H16O4	Boiling Point :	-
Linear Structure Formula :	(CH2)5(CO2CH3)2	InChI Key :	SHWINQXIGSEZAP-UHFFFAOYSA-N
M.W :	188.22	Pubchem ID :	74416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.95
TPSA :	52.6 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	8.44 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.54 mg/ml ; 0.00817 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.64 mg/ml ; 0.00873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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