(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid

Introduction

CAS No. :	137862-53-4	MDL No. :	MFCD00865840
Formula :	C24H29N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	435.52	Pubchem ID :	-
Synonyms :	CGP 48933	Chemical Name :	(S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.95
TPSA :	112.07 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 :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	4.46
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00419 mg/ml ; 0.00000961 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.53
Solubility :	0.000128 mg/ml ; 0.000000293 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000488 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P271-P280-P304+P340+P312-P308+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H336-H361	Packing Group:	N/A
GHS Pictogram:

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