(4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-Trimethyl-8-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene

Introduction

CAS No. :	27975-19-5	MDL No. :	MFCD28411514
Formula :	C20H30O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	318.45	Pubchem ID :	-
Synonyms :	(-)-Isosteviol	Chemical Name :	(4R,4aS,6aR,9S,11aR,11bS)-4,9,11b-Trimethyl-8-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.73
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0103 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00198 mg/ml ; 0.00000621 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0195 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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