6-Chloro-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	33537-99-4	MDL No. :	MFCD06739156
Formula :	C9H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSURINBXOVVUNR-UHFFFAOYSA-N
M.W :	167.64	Pubchem ID :	11789594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	50.79
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.516 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.49 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0217 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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