Ethyl 5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate hydrochloride

Introduction

CAS No. :	1207175-08-3	MDL No. :	MFCD10566314
Formula :	C11H15ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LFZIADKFYMUEMK-UHFFFAOYSA-N
M.W :	242.70	Pubchem ID :	53350386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.63
TPSA :	51.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.37 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.51 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.098 mg/ml ; 0.000404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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