Methyl (41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[

Introduction

CAS No. :	1617-90-9	MDL No. :	MFCD00078054
Formula :	C21H26N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXPRRQLKFXBCSJ-GIVPXCGWSA-N
M.W :	354.44	Pubchem ID :	15376
Synonyms :	Angiopac;Devincan;periwinkle extract;Vinca Minor extract;NSC 91998;Tripervan;Sostenil;Perval;Oxybral;Novicet;Minorin;Equipur	Chemical Name :	Methyl (41S,12S,13aS)-13a-ethyl-12-hydroxy-2,3,41,5,6,12,13,13a-octahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine-12-carboxylate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.74
TPSA :	54.7 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0449 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0762 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0185 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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