Dimethyl pent-2-enedioate

Introduction

CAS No. :	5164-76-1	MDL No. :	MFCD00066240
Formula :	C7H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKCGFFOFYXLNCG-ONEGZZNKSA-N
M.W :	158.15	Pubchem ID :	5271579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.86
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	30.3 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	14.8 mg/ml ; 0.0935 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	48.3 mg/ml ; 0.305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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