Canonical Smiles : Cc1C2C(Cc(=C3C(C2Oc1=O)C(=Cc3=O)C)C)Oc(=O)C
Inchi Key : Qonynsmavsrird-Upqazbfisa-N
IUPAC : [(3S,3Ar,4S,9As,9Br)-3,6,9-Trimethyl-2,7-Dioxo-3,3A,4,5,9A,9B-Hexahydroazuleno[4,5-B]Furan-4-Yl] Acetate
Pubchem ID : 3083923
Smiles : CC(=O)OC1=c2c(C)c(O)oc2=C2C(C)CC(=O)C2C(C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.13
Volume : 307.688
Density : 0.988
nHA : 5
nHD : 1
nRot : 2
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 3
TPSA : 76.74
logS : -2.608
logP: 2.095
logD7.4 : 1.757
ABSORPTION
Caco-2 Permeability : -4.739
MDCK Permeability : 0.0000138843
Pgp-inhibitor : 0.001
Pgp-substrate : 0.187
HIA : 0.008
F20% : 0.004
F30% : 0.011
DISTRIBUTION
PPB : 0.900856
VD : 0.945
BBB Penetration : 0.418
Fu : 0.174646
METABOLISM
CYP 1A2 inhibitor : 0.226
CYP 1A2 substrate : 0.102
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.757
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.213
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.415
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MEDICINAL CHEMISTRY
QED : 0.793
SAscore : 4.735
Fsp : 0.529
MCE-18 : 67.692
NPscore : 1.094
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.063
DILI : 0.982
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.94
FDAMDD : 0.03
Skin Sensitization : 0.876
Carcinogencity : 0.629
Eye Corrosion : 0.975
Eye Irritation : 0.676
Respiratory Toxicity : 0.877
Bioconcentration Factor : 0.141
IGC50 : 3.397
LC50FM : 4.547
LC50DM : 4.705
NR-AR : 0.025
NR-AR-LBD: 0.113
NR-AhR : 0.475
NR-Aromatase : 0.05
NR-ER : 0.058
NR-ER-LBD : 0.31
NR-PPAR-gamma : 0.05
SR-ARE : 0.152
SR-ATAD5 : 0.007
SR-HSE : 0.056
SR-MMP : 0.442
SR-p53 : 0.073
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.96
t1/2 : 0.71
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