(5R,9R,E)-5-Amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-on

Introduction

CAS No. :	102518-79-6	MDL No. :	MFCD01714949
Formula :	C15H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	242.32	Pubchem ID :	-
Synonyms :	Hup A;(−)-Selagine;(-)-Selagine.;Selagine;(−)-Huperzine A;Huperzine A	Chemical Name :	(5R,9R,E)-5-Amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.87
TPSA :	58.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	6.15 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	38.6 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0357 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P280-P284-P301+P310-P302+P350	UN#:	1544
Hazard Statements:	H300-H310-H315-H319-H330-H335	Packing Group:	Ⅱ
GHS Pictogram:

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