2-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyridine

Introduction

CAS No. :	446859-33-2	MDL No. :
Formula :	C17H13N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBPKYPYHDKKRFS-UHFFFAOYSA-N
M.W :	287.32	Pubchem ID :	449054
Synonyms :		Chemical Name :	2-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyridine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.32
TPSA :	67.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0764 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.166 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000178 mg/ml ; 0.0000000618 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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