Canonical Smiles : Cc1=Coc2=C1C3C(C(=C)C(=O)O3)C(C2)(C)C=C
Inchi Key : Vxzifoktsurlnl-Ydhlfzdlsa-N
IUPAC : (3As,4R,8Br)-4-Ethenyl-4,8-Dimethyl-3-Methylidene-5,8B-Dihydro-3Ah-Furo[2,3-E][1]Benzofuran-2-One
Pubchem ID : 5318587
Smiles : C=CC1(C)Cc2occ(C)c2C2OC(=O)C(=C)C21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.11
Volume : 255.515
Density : 0.955
nHA : 3
nHD : 0
nRot : 1
nRing : 3
Max Ring : 12
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 3
TPSA : 39.44
logS : -3.345
logP: 2.493
logD7.4 : 2.878
ABSORPTION
Caco-2 Permeability : -4.672
MDCK Permeability : 0.000038157
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.008
F20% : 0.007
F30% : 0.003
DISTRIBUTION
PPB : 0.916722
VD : 1.197
BBB Penetration : 0.042
Fu : 0.0674314
METABOLISM
CYP 1A2 inhibitor : 0.269
CYP 1A2 substrate : 0.773
CYP 2C19 inhibitor : 0.79
CYP 2C19 substrate : 0.677
CYP 2C9 inhibitor : 0.593
CYP 2C9 substrate : 0.143
CYP 2D6 inhibitor : 0.337
CYP 2D6 substrate : 0.564
CYP 3A4 inhibitor : 0.888
CYP 3A4 substrate : 0.313
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MEDICINAL CHEMISTRY
QED : 0.433
SAscore : 4.685
Fsp : 0.4
MCE-18 : 64.238
NPscore : 3.129
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.05
DILI : 0.622
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.946
FDAMDD : 0.279
Skin Sensitization : 0.218
Carcinogencity : 0.634
Eye Corrosion : 0.006
Eye Irritation : 0.106
Respiratory Toxicity : 0.971
Bioconcentration Factor : 1.804
IGC50 : 4.821
LC50FM : 6.867
LC50DM : 6.507
NR-AR : 0.004
NR-AR-LBD: 0.476
NR-AhR : 0.705
NR-Aromatase : 0.908
NR-ER : 0.09
NR-ER-LBD : 0.659
NR-PPAR-gamma : 0.901
SR-ARE : 0.888
SR-ATAD5 : 0.367
SR-HSE : 0.857
SR-MMP : 0.843
SR-p53 : 0.941
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.144
t1/2 : 0.157
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