2-Methyl-1,2,3,4-tetrahydroisoquinolin-6-amine dihydrochloride

Introduction

CAS No. :	2139294-76-9	MDL No. :	MFCD31619100
Formula :	C10H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXEYRXKBUOXGOG-UHFFFAOYSA-N
M.W :	235.15	Pubchem ID :	132274581
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.02
TPSA :	29.26 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.112 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.247 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.617 mg/ml ; 0.00262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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