22035-53-6 Dimethyl isopropylidenemalonate

Introduction

CAS No. :	22035-53-6	MDL No. :	MFCD00517665
Formula :	C8H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJASGQYZCPDCJR-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	5162084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.67
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.73 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-2.34
Solubility :	0.793 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	22.0 mg/ml ; 0.128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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