Canonical Smiles : Cc(=O)Occ(=O)C12C(Cc3C1(Cc(C4(C3Cc(=C5C4(Ccc(=C5)Occcl)C)C=O)F)O)C)Oc(O2)(C)C
Inchi Key : Qnxuubbkhbyrfw-Qwapgegqsa-N
IUPAC : [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-Chloroethoxy)-12-Fluoro-19-Formyl-11-Hydroxy-6,6,9,13-Tetramethyl-5,7-Dioxapentacyclo[10.8.0.02,9.04,8.013,18]Icosa-16,18-Dien-8-Yl]-2-Oxoethyl] Acetate
Pubchem ID : 289085
Smiles : CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)C3(F)C(O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 568.22
Volume : 545.776
Density : 1.041
nHA : 8
nHD : 1
nRot : 8
nRing : 5
Max Ring : 20
nHet: 10
fChar : 0
nRig : 27
Flexibility : 0.296
Stereo Centers : 8
TPSA : 108.36
logS : -5.15
logP: 3.723
logD7.4 : 3.289
ABSORPTION
Caco-2 Permeability : -5.17
MDCK Permeability : 0.0000232444
Pgp-inhibitor : 0.796
Pgp-substrate : 0.006
HIA : 0.244
F20% : 0.994
F30% : 0.991
DISTRIBUTION
PPB : 0.77257
VD : 1.329
BBB Penetration : 0.999
Fu : 0.194473
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.241
CYP 2C19 inhibitor : 0.169
CYP 2C19 substrate : 0.906
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.064
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.802
CYP 3A4 substrate : 0.916
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MEDICINAL CHEMISTRY
QED : 0.279
SAscore : 5.332
Fsp : 0.759
MCE-18 : 99.412
NPscore : 1.647
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.212
DILI : 0.458
AMES Toxicity : 0.833
Rat Oral Acute Toxicity : 0.551
FDAMDD : 0.852
Skin Sensitization : 0.181
Carcinogencity : 0.937
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.407
IGC50 : 3.826
LC50FM : 4.389
LC50DM : 4.546
NR-AR : 0.144
NR-AR-LBD: 0.651
NR-AhR : 0.023
NR-Aromatase : 0.806
NR-ER : 0.182
NR-ER-LBD : 0.781
NR-PPAR-gamma : 0.737
SR-ARE : 0.719
SR-ATAD5 : 0.37
SR-HSE : 0.557
SR-MMP : 0.869
SR-p53 : 0.958
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 9.681
t1/2 : 0.298
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