(1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,

Introduction

CAS No. :	2188-68-3	MDL No. :	MFCD00243111
Formula :	C16H18ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	323.77	Pubchem ID :	-
Synonyms :	Galanthidine hydrochloride;Amarylline hydrochloride;Licorine hydrochloride;Narcissine hydrochloride	Chemical Name :	(1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.37
TPSA :	62.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.932 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-1.67
Solubility :	6.99 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	7.25 mg/ml ; 0.0224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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