2-Chloro-5,6,7,8-tetrahydro-1,6-naphthyridine hydrochloride

Introduction

CAS No. :	766545-20-4	MDL No. :	MFCD09835503
Formula :	C8H10Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRACHJCOMOVESL-UHFFFAOYSA-N
M.W :	205.08	Pubchem ID :	18449165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.55
TPSA :	24.92 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.346 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.29 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0625 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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