Canonical Smiles : C1C(C(C2C1Oc(=O)C2)C=Cc(Coc3=Cc=Cc(=C3)C(F)(F)F)O)O
Inchi Key : Xyspyiaawrueml-Gyqxsdtbsa-N
IUPAC : (3As,4R,5R,6Ar)-5-Hydroxy-4-[(E,3R)-3-Hydroxy-4-[3-(Trifluoromethyl)Phenoxy]But-1-Enyl]-3,3A,4,5,6,6A-Hexahydrocyclopenta[B]Furan-2-One
Pubchem ID : 71307583
Smiles : O=C1CC2C(CC(O)C2C=CC(O)COc2cccc(C(F)(F)F)c2)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.12
Volume : 343.186
Density : 1.084
nHA : 5
nHD : 2
nRot : 6
nRing : 3
Max Ring : 8
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.353
Stereo Centers : 5
TPSA : 75.99
logS : -3.677
logP: 2.977
logD7.4 : 3.12
ABSORPTION
Caco-2 Permeability : -4.956
MDCK Permeability : 0.0000343751
Pgp-inhibitor : 0.004
Pgp-substrate : 0.009
HIA : 0.352
F20% : 0.004
F30% : 0.422
DISTRIBUTION
PPB : 0.927593
VD : 1.487
BBB Penetration : 0.918
Fu : 0.0587964
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.125
CYP 2C19 inhibitor : 0.05
CYP 2C19 substrate : 0.278
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.847
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.678
CYP 3A4 inhibitor : 0.422
CYP 3A4 substrate : 0.361
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 3.96
Fsp : 0.5
MCE-18 : 68.889
NPscore : 0.673
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.116
DILI : 0.316
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.137
FDAMDD : 0.289
Skin Sensitization : 0.029
Carcinogencity : 0.142
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.146
Bioconcentration Factor : 1.19
IGC50 : 3.951
LC50FM : 4.921
LC50DM : 6.771
NR-AR : 0.076
NR-AR-LBD: 0.006
NR-AhR : 0.016
NR-Aromatase : 0.023
NR-ER : 0.15
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.051
SR-ARE : 0.042
SR-ATAD5 : 0.007
SR-HSE : 0.029
SR-MMP : 0.414
SR-p53 : 0.043
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 12.591
t1/2 : 0.158
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