Dibenzyl phthalate

Introduction

CAS No. :	523-31-9	MDL No. :	MFCD00014437
Formula :	C22H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCVPKAZCQPRWAY-UHFFFAOYSA-N
M.W :	346.38	Pubchem ID :	220773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.98
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	4.35
Log Po/w (SILICOS-IT) :	4.74
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.1
Solubility :	0.00273 mg/ml ; 0.00000789 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.81
Solubility :	0.000533 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.00000907 mg/ml ; 0.0000000262 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P312-P501	UN#:
Hazard Statements:	H302-H411	Packing Group:
GHS Pictogram:

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