2-Amino-8-ethyl-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

Introduction

CAS No. :	934493-76-2	MDL No. :	MFCD20276656
Formula :	C13H14N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGHYDLZMTYDBDT-UHFFFAOYSA-N
M.W :	270.29	Pubchem ID :	16123056
Synonyms :	XL765;SAR245409	Chemical Name :	2-Amino-8-ethyl-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.82
TPSA :	102.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.49 mg/ml ; 0.00549 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.58 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0165 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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