6,7-Dimethoxy-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	128942-65-4	MDL No. :	MFCD11501291
Formula :	C18H21NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCHSAEZQABWFFN-UHFFFAOYSA-N
M.W :	283.37	Pubchem ID :	15113386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.16
TPSA :	21.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0418 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.137 mg/ml ; 0.000482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.000919 mg/ml ; 0.00000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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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