(3AS,4S,5S,7R,8R,9S,9aR,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclo

Introduction

CAS No. :	60924-38-1	MDL No. :	MFCD13194965
Formula :	C23H36O7S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IKVZCNHNKCXZHZ-VIRBKFQOSA-N
M.W :	456.59	Pubchem ID :	71307485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.77
TPSA :	115.35 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0122 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000791 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0571 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.27

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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