Dimethyl Isopropylmalonate

Introduction

CAS No. :	51122-91-9	MDL No. :	MFCD00236605
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVNFMZHHKRLLNH-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	583329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.14
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.83
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) :	-1.54
Solubility :	5.08 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.07 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	21.9 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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