6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline

Introduction

CAS No. :	4721-98-6	MDL No. :	MFCD00040276
Formula :	C12H15NO2	Boiling Point :	-
Linear Structure Formula :	C9H6(OCH3)2(CH3)N	InChI Key :	VASUQTGZAPZKFK-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	22652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.87
TPSA :	30.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.1 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.98 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0253 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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