Diethyl 2-propylmalonate

Introduction

CAS No. :	2163-48-6	MDL No. :	MFCD00009168
Formula :	C10H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRRSDGHTSMJICM-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	16552
Synonyms :		Chemical Name :	Diethyl 2-propylmalonate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.75
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.84 mg/ml ; 0.00912 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.167 mg/ml ; 0.000824 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.63 mg/ml ; 0.00807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

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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