1612-65-3 2-Methyl-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	1612-65-3	MDL No. :	MFCD00040623
Formula :	C10H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYXSVGVQGFPNRQ-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	15362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.69
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.765 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (Ali) :	-1.48
Solubility :	4.91 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.173 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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