(1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-Trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,

Introduction

CAS No. :	13850-16-3	MDL No. :	MFCD09970923
Formula :	C30H48O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXVUXGFZHDKYLS-BLIWDXROSA-N
M.W :	488.70	Pubchem ID :	73193
Synonyms :	Tormentolic Acid	Chemical Name :	(1R,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-Trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	139.28
TPSA :	97.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000576 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.76
Solubility :	0.0000857 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0163 mg/ml ; 0.0000333 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.59

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

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