(5aR,6S,8R,9S,10R,11R,11aS,12aR,13R)-9-Ethyl-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a

Introduction

CAS No. :	4360-12-7	MDL No. :	MFCD00135652
Formula :	C20H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	326.43	Pubchem ID :	-
Synonyms :	Cardiorythmine;NSC 15627;Tachmalin;(+)-Ajmaline	Chemical Name :	(5aR,6S,8R,9S,10R,11R,11aS,12aR,13R)-9-Ethyl-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.87
TPSA :	46.94 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.246 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	1.25 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.82 mg/ml ; 0.00558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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