Dibenzyl malonate

Introduction

CAS No. :	15014-25-2	MDL No. :	MFCD00004779
Formula :	C17H16O4	Boiling Point :	-
Linear Structure Formula :	H2C(CO2CH2C6H5)2	InChI Key :	RYFCSKVXWRJEOB-UHFFFAOYSA-N
M.W :	284.31	Pubchem ID :	84754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.69
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0965 mg/ml ; 0.000339 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0355 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000893 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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