8-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidi

Introduction

CAS No. :	145733-36-4	MDL No. :	MFCD00865905
Formula :	C23H21N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADXGNEYLLLSOAR-UHFFFAOYSA-N
M.W :	411.46	Pubchem ID :	60919
Synonyms :	WAY-ANA 756	Chemical Name :	8-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2,4-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.06
TPSA :	100.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.0101 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00583 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.44
Solubility :	0.00000148 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine