1,2-Bis(4-(5-methylbenzo[d]oxazol-2-yl)phenyl)ethene

Introduction

CAS No. :	2397-00-4	MDL No. :	MFCD00191316
Formula :	C30H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKEZAUMKBWTTCR-AATRIKPKSA-N
M.W :	442.51	Pubchem ID :	6436901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	137.75
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) :	-3.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.21
Log Po/w (XLOGP3) :	7.93
Log Po/w (WLOGP) :	7.87
Log Po/w (MLOGP) :	5.43
Log Po/w (SILICOS-IT) :	7.91
Consensus Log Po/w :	6.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.97
Solubility :	0.00000476 mg/ml ; 0.0000000108 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.87
Solubility :	0.000000592 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.73
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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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