(2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)do

Introduction

CAS No. :	6879-01-2	MDL No. :	MFCD11111456
Formula :	C22H33NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYOGHROCTSEKDY-JJDZUBOLSA-N
M.W :	375.50	Pubchem ID :	100781
Synonyms :	Tuberostemonine;NSC 366235;Tuberostemonine, NSC 366235	Chemical Name :	(2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.68
TPSA :	55.84 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0121 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.77
Solubility :	0.00636 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.812 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.85

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine