10,11-Dimethoxy-6,8,13,13a-tetrahydro-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

Introduction

CAS No. :	6656-19-5	MDL No. :	N/A
Formula :	C20H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCRLQVVXDCKIFD-UHFFFAOYSA-N
M.W :	339.39	Pubchem ID :	3471176
Synonyms :		Chemical Name :	10,11-Dimethoxy-6,8,13,13a-tetrahydro-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.07
TPSA :	40.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0254 mg/ml ; 0.0000747 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.62
Solubility :	0.0811 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00142 mg/ml ; 0.0000042 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.62

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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