6-Bromo-2-chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Introduction

CAS No. :	1016636-76-2	MDL No. :	MFCD13181208
Formula :	C13H13BrClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJQCAEDIUJXGCQ-UHFFFAOYSA-N
M.W :	342.62	Pubchem ID :	44248249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.85
TPSA :	47.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0175 mg/ml ; 0.0000512 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0479 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.0033 mg/ml ; 0.00000964 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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