malonic acid dibutyl ester

Introduction

CAS No. :	1190-39-2	MDL No. :	MFCD00053795
Formula :	C11H20O4	Boiling Point :	No data available
Linear Structure Formula :	CH2(COOCH2CH2CH2CH3)2	InChI Key :	NFKGQHYUYGYHIS-UHFFFAOYSA-N
M.W :	216.27	Pubchem ID :	136925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.56
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.24 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0702 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.289 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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