Canonical Smiles : Cc12Cc3C4(C56C1C(=O)C(O5)(C7Cc(C8(Cc=Cc(=O)C8(C7Ccc6(C(=O)O4)O)C)Cl)O)Occ2C(=O)O3)C
Inchi Key : Ynepxuipalkhau-Uhfffaoysa-N
IUPAC : 14-Chloro-5,15-Dihydroxy-2,9,26-Trimethyl-3,19,23,28-Tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]Nonacos-11-Ene-4,10,22,29-Tetrone
Pubchem ID : 155551
Smiles : CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O)C2(Cl)C=CCC(=O)C12C)C(=O)OC35C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 562.16
Volume : 514.323
Density : 1.093
nHA : 10
nHD : 2
nRot : 0
nRing : 8
Max Ring : 23
nHet: 11
fChar : 0
nRig : 40
Flexibility : 0
Stereo Centers : 13
TPSA : 145.66
logS : -3.976
logP: 2.027
logD7.4 : 2.013
ABSORPTION
Caco-2 Permeability : -5.317
MDCK Permeability : 0.0000162302
Pgp-inhibitor : 0.984
Pgp-substrate : 0.11
HIA : 0.386
F20% : 0.992
F30% : 0.959
DISTRIBUTION
PPB : 0.339413
VD : 0.543
BBB Penetration : 0.962
Fu : 0.558628
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.966
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.719
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.011
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.111
CYP 3A4 inhibitor : 0.486
CYP 3A4 substrate : 0.914
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MEDICINAL CHEMISTRY
QED : 0.249
SAscore : 7.839
Fsp : 0.786
MCE-18 : 206.8
NPscore : 3.432
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.073
DILI : 0.555
AMES Toxicity : 0.165
Rat Oral Acute Toxicity : 1
FDAMDD : 0.864
Skin Sensitization : 0.014
Carcinogencity : 0.966
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.94
Bioconcentration Factor : 0.258
IGC50 : 4.055
LC50FM : 5.445
LC50DM : 5.266
NR-AR : 0.182
NR-AR-LBD: 0.903
NR-AhR : 0.088
NR-Aromatase : 0.922
NR-ER : 0.301
NR-ER-LBD : 0.681
NR-PPAR-gamma : 0.959
SR-ARE : 0.803
SR-ATAD5 : 0.871
SR-HSE : 0.509
SR-MMP : 0.973
SR-p53 : 0.986
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.439
t1/2 : 0.027
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