8-(2,6-Difluorophenyl)-2-((1,3-dihydroxypropan-2-yl)amino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]p

Introduction

CAS No. :	444606-18-2	MDL No. :	MFCD16659063
Formula :	C23H19F3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORVNHOYNEHYKJG-UHFFFAOYSA-N
M.W :	456.42	Pubchem ID :	10297982
Synonyms :	Sb-681323;GW 681323	Chemical Name :	8-(2,6-Difluorophenyl)-2-((1,3-dihydroxypropan-2-yl)amino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	116.65
TPSA :	100.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00962 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00722 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000541 mg/ml ; 0.0000000119 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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:

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