(4R,4aS,6aR,9S,11aR,11bS)-9-Hydroxy-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[

Introduction

CAS No. :	471-80-7	MDL No. :	MFCD00210558
Formula :	C20H30O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFVOYBUQQBFCRH-VQSWZGCSSA-N
M.W :	318.45	Pubchem ID :	452967
Synonyms :	Hydroxy Dehydrostevic Acid;NSC 226902;13-hydroxy Kaurenoic Acid;13-O-Glucosylsteviol	Chemical Name :	(4R,4aS,6aR,9S,11aR,11bS)-9-Hydroxy-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.52
TPSA :	57.53 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0233 mg/ml ; 0.0000731 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00647 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0568 mg/ml ; 0.000178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.07

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:

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