216966-37-9 3-Amino-5,6,7,8-tetrahydro-6-methyl-1,6-naphthyridine

Introduction

CAS No. :	216966-37-9	MDL No. :	MFCD09743968
Formula :	C9H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWVJXRLEURDFAJ-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	11744958
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.88
TPSA :	42.15 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 :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.72 mg/ml ; 0.0534 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	49.4 mg/ml ; 0.302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.01 mg/ml ; 0.00617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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