Ethyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

Introduction

CAS No. :	14028-68-3	MDL No. :	MFCD00185560
Formula :	C15H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RLUWHGCQILMZMC-UHFFFAOYSA-N
M.W :	279.33	Pubchem ID :	11129652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.28
TPSA :	56.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.29 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.43 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0181 mg/ml ; 0.0000649 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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