Dimethyl succinate

Introduction

CAS No. :	106-65-0	MDL No. :	MFCD00008466
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	H3COOC(CH2)2COOCH3	InChI Key :	MUXOBHXGJLMRAB-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	7820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.53
TPSA :	52.6 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	33.7 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	14.0 mg/ml ; 0.0957 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	22.1 mg/ml ; 0.151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P273-P280-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H319-H413	Packing Group:	N/A
GHS Pictogram:

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