N-(3-(2-Oxo-1,2-dihydropyridine-3-carboxamido)propyl)-5-phenylisoxazole-3-carboxamide

Introduction

CAS No. :	1883510-31-3	MDL No. :	MFCD31619239
Formula :	C19H18N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNNDNXLMQAPQQQ-UHFFFAOYSA-N
M.W :	366.37	Pubchem ID :	60167648
Synonyms :		Chemical Name :	N-(3-(2-Oxo-1,2-dihydropyridine-3-carboxamido)propyl)-5-phenylisoxazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.16
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	97.69
TPSA :	117.09 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 :	Yes
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.203 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0287 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000391 mg/ml ; 0.000000107 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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

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