2-(1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidi

Introduction

CAS No. :	247257-48-3	MDL No. :	MFCD13194795
Formula :	C27H31N7OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMEROGPZOLAFBN-UHFFFAOYSA-N
M.W :	501.65	Pubchem ID :	9870652
Synonyms :	BR-A-657;Kanarb	Chemical Name :	2-(1-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.33
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	147.28
TPSA :	124.68 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	6.49
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.0051 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.00072 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.26
Solubility :	0.000000276 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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