Canonical Smiles : Cc12Cc(Oc13Cc(C4C2Cc(Cc4C(=O)O)O)Oc3=O)C5=Coc=C5
Inchi Key : Uyalwpkcimkalf-Uhfffaoysa-N
IUPAC : 3-(Furan-3-Yl)-8-Hydroxy-5-Methyl-14-Oxo-2,13-Dioxatetracyclo[10.2.1.01,5.06,11]Pentadecane-10-Carboxylic Acid
Pubchem ID : 15559045
Smiles : CC12CC(c3ccoc3)OC13CC(OC3=O)C1C(C(=O)O)CC(O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 362.14
Volume : 345.384
Density : 1.049
nHA : 7
nHD : 2
nRot : 2
nRing : 5
Max Ring : 14
nHet: 7
fChar : 0
nRig : 25
Flexibility : 0.08
Stereo Centers : 8
TPSA : 106.2
logS : -2.966
logP: 1.228
logD7.4 : 1.676
ABSORPTION
Caco-2 Permeability : -5.676
MDCK Permeability : 0.000113044
Pgp-inhibitor : 0.007
Pgp-substrate : 0.017
HIA : 0.505
F20% : 0.542
F30% : 0.348
DISTRIBUTION
PPB : 0.867004
VD : 0.931
BBB Penetration : 0.351
Fu : 0.109939
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.208
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.848
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.202
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.471
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MEDICINAL CHEMISTRY
QED : 0.774
SAscore : 6.195
Fsp : 0.684
MCE-18 : 142.5
NPscore : 2.989
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.235
DILI : 0.333
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.976
FDAMDD : 0.843
Skin Sensitization : 0.129
Carcinogencity : 0.896
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.893
Bioconcentration Factor : 0.399
IGC50 : 2.396
LC50FM : 3.151
LC50DM : 4.636
NR-AR : 0.692
NR-AR-LBD: 0.392
NR-AhR : 0.02
NR-Aromatase : 0.023
NR-ER : 0.348
NR-ER-LBD : 0.122
NR-PPAR-gamma : 0.949
SR-ARE : 0.116
SR-ATAD5 : 0.017
SR-HSE : 0.017
SR-MMP : 0.337
SR-p53 : 0.371
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 : 1
EXCRETION
CL : 16.222
t1/2 : 0.481
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