(R)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-((2-fluoro-4-iodophenyl)amino)-8-methylpyrido[2,3-d]pyrimidin

Introduction

CAS No. :	1035555-63-5	MDL No. :	MFCD24386349
Formula :	C17H15F2IN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCLQNICOARASSR-SECBINFHSA-N
M.W :	504.23	Pubchem ID :	24963252
Synonyms :		Chemical Name :	(R)-3-(2,3-Dihydroxypropyl)-6-fluoro-5-((2-fluoro-4-iodophenyl)amino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.9
TPSA :	109.38 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 :	No
Log Kp (skin permeation) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.128 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.938 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00392 mg/ml ; 0.00000778 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.75

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:

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