Canonical Smiles : Cc(Cc1Cc(=C)C(=O)O1)(C2Coc3=C(O2)C4=C(C=C3)C=Cc(=O)O4)O
Inchi Key : Qoasryfwajxzrx-Uhfffaoysa-N
IUPAC : 2-[2-Hydroxy-1-(4-Methylidene-5-Oxooxolan-2-Yl)Propan-2-Yl]-2,3-Dihydropyrano[3,2-H][1,4]Benzodioxin-9-One
Pubchem ID : 10066950
Smiles : C=C1CC(CC(C)(O)C2COc3ccc4ccc(=O)oc4c3O2)OC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.11
Volume : 346.031
Density : 1.035
nHA : 7
nHD : 1
nRot : 3
nRing : 4
Max Ring : 14
nHet: 7
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 3
TPSA : 95.2
logS : -3.701
logP: 1.811
logD7.4 : 1.36
ABSORPTION
Caco-2 Permeability : -4.756
MDCK Permeability : 0.0000245785
Pgp-inhibitor : 0.961
Pgp-substrate : 0
HIA : 0.006
F20% : 0.005
F30% : 0.168
DISTRIBUTION
PPB : 0.802019
VD : 0.664
BBB Penetration : 0.048
Fu : 0.1075
METABOLISM
CYP 1A2 inhibitor : 0.726
CYP 1A2 substrate : 0.457
CYP 2C19 inhibitor : 0.65
CYP 2C19 substrate : 0.292
CYP 2C9 inhibitor : 0.595
CYP 2C9 substrate : 0.66
CYP 2D6 inhibitor : 0.857
CYP 2D6 substrate : 0.758
CYP 3A4 inhibitor : 0.508
CYP 3A4 substrate : 0.273
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MEDICINAL CHEMISTRY
QED : 0.509
SAscore : 4.309
Fsp : 0.368
MCE-18 : 79.385
NPscore : 2.357
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.542
DILI : 0.945
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.31
Skin Sensitization : 0.18
Carcinogencity : 0.942
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.024
Bioconcentration Factor : 1.09
IGC50 : 3.869
LC50FM : 3.934
LC50DM : 4.421
NR-AR : 0.232
NR-AR-LBD: 0.778
NR-AhR : 0.519
NR-Aromatase : 0.521
NR-ER : 0.167
NR-ER-LBD : 0.066
NR-PPAR-gamma : 0.975
SR-ARE : 0.872
SR-ATAD5 : 0.527
SR-HSE : 0.618
SR-MMP : 0.508
SR-p53 : 0.947
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.669
t1/2 : 0.483
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