Monomethyl adipate

Introduction

CAS No. :	627-91-8	MDL No. :	MFCD00004418
Formula :	C7H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOBSVARXACCLLH-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	12328
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.82
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	21.2 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.9 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	18.5 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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