2086-83-1 9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

Introduction

CAS No. :	2086-83-1	MDL No. :	MFCD01175817
Formula :	C20H18NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBHILYKTIRIUTE-UHFFFAOYSA-N
M.W :	336.36	Pubchem ID :	2353
Synonyms :	Natural Yellow 18;Umbellatine	Chemical Name :	9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.87
TPSA :	40.8 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00953 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.023 mg/ml ; 0.0000685 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.0004 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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