Canonical Smiles : CC1C2CC(C(=C)C(CCC(=CC2OC1=O)C)O)O
Inchi Key : FVOPNOOQXZXYRT-HZXDUUDTSA-N
IUPAC : (3S,3aS,5S,7R,10E,11aS)-5,7-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
Pubchem ID : 24011676
Smiles : C=C1C(O)CCC(C)=CC2OC(=O)C(C)C2CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 266.15
Volume : 278.135
Density : 0.957
nHA : 4
nHD : 2
nRot : 0
nRing : 2
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 5
TPSA : 66.76
logS : -2.299
logP: 0.911
logD7.4 : 1.046
ABSORPTION
Caco-2 Permeability : -4.787
MDCK Permeability : 0.000109069
Pgp-inhibitor : 0
Pgp-substrate : 0.025
HIA : 0.548
F20% : 0.089
F30% : 0.393
DISTRIBUTION
PPB : 0.429233
VD : 1.26
BBB Penetration : 0.692
Fu : 0.60697
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.152
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.608
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.282
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.145
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.268
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 4.918
Fsp : 0.667
MCE-18 : 36.96
NPscore : 3.07
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.891
DILI : 0.434
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.282
FDAMDD : 0.753
Skin Sensitization : 0.035
Carcinogencity : 0.27
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.872
Bioconcentration Factor : 0.858
IGC50 : 2.676
LC50FM : 4.77
LC50DM : 6.592
NR-AR : 0.542
NR-AR-LBD: 0.096
NR-AhR : 0.009
NR-Aromatase : 0.012
NR-ER : 0.118
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.03
SR-ARE : 0.054
SR-ATAD5 : 0.014
SR-HSE : 0.178
SR-MMP : 0.083
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.963
t1/2 : 0.12
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