(S)-5,6,7,8-Tetrahydroquinolin-8-amine dihydrochloride

Introduction

CAS No. :	865303-57-7	MDL No. :	MFCD17926204
Formula :	C9H14Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTETYNWEDVEEFT-JZGIKJSDSA-N
M.W :	221.13	Pubchem ID :	71741565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	58.31
TPSA :	38.91 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 :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.282 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.583 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.662 mg/ml ; 0.00299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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