4,4-Dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Introduction

CAS No. :	41565-86-0	MDL No. :	MFCD11501295
Formula :	C11H16ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GKEXKZRMVZSSPD-UHFFFAOYSA-N
M.W :	197.70	Pubchem ID :	13143592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.25
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0997 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.239 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0184 mg/ml ; 0.0000931 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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