Naphthalene-1,8-diyl dibenzoate

Introduction

CAS No. :	331711-99-0	MDL No. :	MFCD01001009
Formula :	C24H16O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DFCIKCMSXYOIQD-UHFFFAOYSA-N
M.W :	368.38	Pubchem ID :	23735675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.75
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	5.14
Log Po/w (SILICOS-IT) :	5.0
Consensus Log Po/w :	4.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000304 mg/ml ; 0.000000826 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.87
Solubility :	0.0000495 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.43
Solubility :	0.00000136 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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