Diethyl isopropylidenemalonate

Introduction

CAS No. :	6802-75-1	MDL No. :	MFCD00009147
Formula :	C10H16O4	Boiling Point :	-
Linear Structure Formula :	(CH3CCOOC2H5)2	InChI Key :	WEISAZNMMVPNTH-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	81255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.28
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.35 mg/ml ; 0.00673 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.157 mg/ml ; 0.000786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.89 mg/ml ; 0.0194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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