(41S,13aS)-13a-Ethyl-2,3,5,6,13,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-1

Introduction

CAS No. :	4880-88-0	MDL No. :	MFCD00064309
Formula :	C19H22N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYJAPUKIYAZSEM-MOPGFXCFSA-N
M.W :	294.39	Pubchem ID :	71203
Synonyms :	(-)-Vincamone;(-)-Eburnamonine	Chemical Name :	(41S,13aS)-13a-Ethyl-2,3,5,6,13,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-12(41H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.22
TPSA :	25.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0455 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.175 mg/ml ; 0.000595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00567 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.92

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P314-P501	UN#:	2811
Hazard Statements:	H372	Packing Group:	Ⅲ
GHS Pictogram:

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