Dimethyl propargylmalonate

Introduction

CAS No. :	95124-07-5	MDL No. :	MFCD00077856
Formula :	C8H10O4	Boiling Point :	-
Linear Structure Formula :	(CH3O2C)2CHCH2C2H	InChI Key :	PWQAXFWWMXTVFT-UHFFFAOYSA-N
M.W :	170.16	Pubchem ID :	4620160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.3
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	15.6 mg/ml ; 0.0917 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	6.26 mg/ml ; 0.0368 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	46.5 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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