9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

Introduction

CAS No. :	483-15-8	MDL No. :	MFCD00022312
Formula :	C20H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZAGOOYMTPGPGF-UHFFFAOYSA-N
M.W :	337.37	Pubchem ID :	10217
Synonyms :		Chemical Name :	9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.18
TPSA :	40.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0139 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0288 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00147 mg/ml ; 0.00000437 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

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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