Diphenyl oxide

Introduction

CAS No. :	101-84-8	MDL No. :	MFCD00003034
Formula :	C12H10O	Boiling Point :	-
Linear Structure Formula :	O(C6H5)2	InChI Key :	USIUVYZYUHIAEV-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	7583
Synonyms :		Chemical Name :	Diphenyl oxide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.96
TPSA :	9.23 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) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0136 mg/ml ; 0.0000797 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.11
Solubility :	0.0131 mg/ml ; 0.000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00383 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P302+P352+P312-P305+P351+P338+P310-P312-P362+P364-P391-P501	UN#:	3077
Hazard Statements:	H303-H312-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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