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

Introduction

CAS No. :	73037-81-7	MDL No. :	MFCD12755840
Formula :	C10H12ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOJQDQBZQKZVNI-UHFFFAOYSA-N
M.W :	181.66	Pubchem ID :	12624952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	55.6
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.307 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.23 mg/ml ; 0.00676 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0162 mg/ml ; 0.0000889 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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