871700-24-2|3-Cyclopropyl-1-(2-fluoro-4-iodophenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,

Introduction

CAS No. :	871700-24-2	MDL No. :	MFCD18207185
Formula :	C18H15FIN3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MHHFXMZMCYWCJQ-UHFFFAOYSA-N
M.W :	483.23	Pubchem ID :	59717004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.28
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.75
TPSA :	86.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.0113 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.81
Solubility :	0.0747 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.0125 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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