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

Introduction

CAS No. :	73075-49-7	MDL No. :	MFCD08461274
Formula :	C9H10Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSRXWAYVSPJBFZ-UHFFFAOYSA-N
M.W :	238.54	Pubchem ID :	12595078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.77
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0387 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.116 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00727 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 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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