1,2-Bis(4-(benzo[d]oxazol-2-yl)phenyl)ethene

Introduction

CAS No. :	1533-45-5	MDL No. :	MFCD00022846
Formula :	C28H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORACIQIJMCYPHQ-MDZDMXLPSA-N
M.W :	414.45	Pubchem ID :	5702717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.82
TPSA :	52.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.7
Log Po/w (XLOGP3) :	7.44
Log Po/w (WLOGP) :	7.26
Log Po/w (MLOGP) :	5.04
Log Po/w (SILICOS-IT) :	6.86
Consensus Log Po/w :	6.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.53
Solubility :	0.0000123 mg/ml ; 0.0000000297 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.36
Solubility :	0.00000179 mg/ml ; 0.0000000043 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.98
Solubility :	0.0000000043 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.56

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

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