Canonical Smiles : CC1C2CC(C(=C)CCCC(=CC2OC1=O)C)O
Inchi Key : FYQPJEYDYRAGDR-CENDEBSDSA-N
IUPAC : (3S,3aS,5S,10Z,11aS)-5-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
Pubchem ID : 101287067
Smiles : C=C1CCCC(C)=CC2OC(=O)C(C)C2CC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.16
Volume : 269.345
Density : 0.929
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 4
TPSA : 46.53
logS : -2.574
logP: 2.388
logD7.4 : 2.311
ABSORPTION
Caco-2 Permeability : -4.472
MDCK Permeability : 0.0000238919
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.115
F20% : 0.148
F30% : 0.024
DISTRIBUTION
PPB : 0.551935
VD : 1.102
BBB Penetration : 0.989
Fu : 0.456898
METABOLISM
CYP 1A2 inhibitor : 0.119
CYP 1A2 substrate : 0.287
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.59
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.391
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.283
CYP 3A4 inhibitor : 0.116
CYP 3A4 substrate : 0.274
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MEDICINAL CHEMISTRY
QED : 0.531
SAscore : 4.731
Fsp : 0.667
MCE-18 : 34.32
NPscore : 3.055
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 : 0.884
DILI : 0.774
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.214
FDAMDD : 0.432
Skin Sensitization : 0.041
Carcinogencity : 0.191
Eye Corrosion : 0.003
Eye Irritation : 0.044
Respiratory Toxicity : 0.651
Bioconcentration Factor : 1.347
IGC50 : 3.196
LC50FM : 5.626
LC50DM : 6.519
NR-AR : 0.523
NR-AR-LBD: 0.019
NR-AhR : 0.008
NR-Aromatase : 0.013
NR-ER : 0.121
NR-ER-LBD : 0.162
NR-PPAR-gamma : 0.031
SR-ARE : 0.061
SR-ATAD5 : 0.008
SR-HSE : 0.138
SR-MMP : 0.028
SR-p53 : 0.007
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 : 6.465
t1/2 : 0.141
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