2-Hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium

Introduction

CAS No. :	3621-36-1	MDL No. :	MFCD01546522
Formula :	C20H20NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYFOFDHQVIODOQ-UHFFFAOYSA-O
M.W :	338.38	Pubchem ID :	72310
Synonyms :	Columbamin;Dehydroisocorypalmine	Chemical Name :	2-Hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.33
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.09
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0145 mg/ml ; 0.0000428 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.19
Solubility :	0.022 mg/ml ; 0.0000649 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.00064 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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