6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Introduction

CAS No. :	2328-12-3	MDL No. :	MFCD00012744
Formula :	C11H16ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHOWAGCIRTUYNA-UHFFFAOYSA-N
M.W :	229.70	Pubchem ID :	6456035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.73
TPSA :	30.49 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.426 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.05 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0666 mg/ml ; 0.00029 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-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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