6,7-Dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium chloride

Introduction

CAS No. :	6020-18-4	MDL No. :	MFCD00016676
Formula :	C19H14ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUXPUVKJHVUJAV-UHFFFAOYSA-M
M.W :	355.77	Pubchem ID :	72321
Synonyms :	Coptisine (chloride);Q-100696;NSC-119754	Chemical Name :	6,7-Dihydro-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-5-ium chloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.81
TPSA :	40.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.68
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00213 mg/ml ; 0.000006 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.00491 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00132 mg/ml ; 0.00000371 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P284-P304+P340+P310	UN#:	2811
Hazard Statements:	H300+H330	Packing Group:	Ⅱ
GHS Pictogram:

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