Monomethyl Azelate

Introduction

CAS No. :	2104-19-0	MDL No. :	MFCD00004431
Formula :	C10H18O4	Boiling Point :	-
Linear Structure Formula :	HOCO(CH2)7CO2CH3	InChI Key :	VVWPSAPZUZXYCM-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	75009
Synonyms :		Chemical Name :	Monomethyl Azelate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.24
TPSA :	63.6 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.04 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-3.07
Solubility :	0.174 mg/ml ; 0.000859 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.37 mg/ml ; 0.00678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.78

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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