1,3-Diphenylisobenzofuran

Introduction

CAS No. :	5471-63-6	MDL No. :	MFCD00005931
Formula :	C20H14O	Boiling Point :	-
Linear Structure Formula :	OC(C6H5)C6H4C(C6H5)	InChI Key :	ZKSVYBRJSMBDMV-UHFFFAOYSA-N
M.W :	270.32	Pubchem ID :	21649
Synonyms :	DPBF

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.09
TPSA :	13.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.56
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	4.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000638 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000684 mg/ml ; 0.00000253 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.32
Solubility :	0.00000129 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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