1-(2-Amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-(tert-butyl)urea

Introduction

CAS No. :	192705-79-6	MDL No. :	MFCD12922514
Formula :	C20H24N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHJSWORVNIOXIT-UHFFFAOYSA-N
M.W :	396.44	Pubchem ID :	5328127
Synonyms :		Chemical Name :	1-(2-Amino-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-(tert-butyl)urea

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.12
TPSA :	124.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0747 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.00997 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.00011 mg/ml ; 0.000000277 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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