(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,

Introduction

CAS No. :	510-30-5	MDL No. :	MFCD00017295
Formula :	C30H48O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKOPWPOFWMYZJZ-PRIAQAIDSA-N
M.W :	472.70	Pubchem ID :	73309
Synonyms :		Chemical Name :	(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-Dihydroxy-2,2,6a,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 :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	137.82
TPSA :	77.76 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) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	6.88
Log Po/w (WLOGP) :	6.2
Log Po/w (MLOGP) :	4.97
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	5.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.04
Solubility :	0.0000432 mg/ml ; 0.0000000914 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.32
Solubility :	0.00000224 mg/ml ; 0.0000000047 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00237 mg/ml ; 0.00000502 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.28

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:

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