633-65-8 9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride

Introduction

CAS No. :	633-65-8	MDL No. :	MFCD00011939
Formula :	C20H18ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKJGBAJNNALVAV-UHFFFAOYSA-M
M.W :	371.81	Pubchem ID :	12456
Synonyms :	Natural Yellow 18 chloride;Berberine (chloride);NSC 163088;Umbellatine;BBR;NSC 646666	Chemical Name :	9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride

Physicochemical Properties

Num. heavy atoms :	26
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 :	100.73
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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.32
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00208 mg/ml ; 0.00000558 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00376 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000442 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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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