1,3-Diphenoxybenzene

Introduction

CAS No. :	3379-38-2	MDL No. :	MFCD00003036
Formula :	C18H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTNRGGLCSLZOOQ-UHFFFAOYSA-N
M.W :	262.30	Pubchem ID :	76911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.47
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	4.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00086 mg/ml ; 0.00000328 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000334 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.000032 mg/ml ; 0.000000122 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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