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

Introduction

CAS No. :	147403-03-0	MDL No. :	MFCD20278186
Formula :	C25H20N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGSXMPPBFPAXLY-UHFFFAOYSA-N
M.W :	456.45	Pubchem ID :	135415867
Synonyms :	TAK-536	Chemical Name :	2-Ethoxy-1-((2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.29
TPSA :	123.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00138 mg/ml ; 0.00000302 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.66
Solubility :	0.000099 mg/ml ; 0.000000217 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.19
Solubility :	0.00000293 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H361-H413	Packing Group:	N/A
GHS Pictogram:

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