6-Benzyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-amine

Introduction

CAS No. :	214699-26-0	MDL No. :	MFCD09025775
Formula :	C15H17N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZCBWYQNYNKFFL-UHFFFAOYSA-N
M.W :	239.32	Pubchem ID :	10879216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.37
TPSA :	42.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.507 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.06 mg/ml ; 0.0086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00415 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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