1-(tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-y

Introduction

CAS No. :	219580-11-7	MDL No. :	MFCD08705327
Formula :	C28H41N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXCUKNQANPLTEJ-UHFFFAOYSA-N
M.W :	523.67	Pubchem ID :	1401
Synonyms :		Chemical Name :	1-(tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.5
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	153.57
TPSA :	113.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	4.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00299 mg/ml ; 0.00000571 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.6
Solubility :	0.00013 mg/ml ; 0.000000248 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.38
Solubility :	0.00000022 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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