8-Amino-N-(1-(cyclopropanecarbonyl)azetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

Introduction

CAS No. :	1449277-10-4	MDL No. :	MFCD30489735
Formula :	C22H20FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYXCIBJXJYBWPX-UHFFFAOYSA-N
M.W :	405.42	Pubchem ID :	89730041
Synonyms :		Chemical Name :	8-Amino-N-(1-(cyclopropanecarbonyl)azetidin-3-yl)-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.96
TPSA :	101.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.174 mg/ml ; 0.00043 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.182 mg/ml ; 0.000449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000276 mg/ml ; 0.000000681 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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