Ethyl 2-ethoxy-1-((2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo

Introduction

CAS No. :	1403474-70-3	MDL No. :	MFCD28404679
Formula :	C27H24N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWLFNOWZZXCCNU-UHFFFAOYSA-N
M.W :	484.50	Pubchem ID :	135742013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.19
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	134.42
TPSA :	112.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	5.06
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	5.14
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.000517 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.16
Solubility :	0.0000336 mg/ml ; 0.0000000693 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.00000026 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

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

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