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Details of : Isoscopoletin
Canonical Smiles : Coc1=C(C=C2C=Cc(=O)Oc2=C1)O
Inchi Key : Sytylphclsscoj-Uhfffaoysa-N
IUPAC : 6-Hydroxy-7-Methoxychromen-2-One
Pubchem ID : 69894
Smiles : COc1cc2oc(=O)ccc2cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.04
Volume : 186.382
Density : 1.03
nHA : 4
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 59.67
logS : -2.206
logP: 1.186
logD7.4 : 1.33
ABSORPTION
Caco-2 Permeability : -4.727
MDCK Permeability : 0.0000160607
Pgp-inhibitor : 0.003
Pgp-substrate : 0.945
HIA : 0.009
F20% : 0.225
F30% : 0.998
DISTRIBUTION
PPB : 0.833588
VD : 0.691
BBB Penetration : 0.166
Fu : 0.194705
METABOLISM
CYP 1A2 inhibitor : 0.969
CYP 1A2 substrate : 0.949
CYP 2C19 inhibitor : 0.164
CYP 2C19 substrate : 0.076
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.839
CYP 2D6 inhibitor : 0.446
CYP 2D6 substrate : 0.868
CYP 3A4 inhibitor : 0.312
CYP 3A4 substrate : 0.3
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MEDICINAL CHEMISTRY
QED : 0.695
SAscore : 2.05
Fsp : 0.1
MCE-18 : 11
NPscore : 1.036
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.097
H-HT : 0.25
DILI : 0.799
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.391
Skin Sensitization : 0.563
Carcinogencity : 0.602
Eye Corrosion : 0.342
Eye Irritation : 0.978
Respiratory Toxicity : 0.22
Bioconcentration Factor : 0.871
IGC50 : 3.774
LC50FM : 3.525
LC50DM : 4.942
NR-AR : 0.079
NR-AR-LBD: 0.037
NR-AhR : 0.786
NR-Aromatase : 0.071
NR-ER : 0.188
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.033
SR-ARE : 0.256
SR-ATAD5 : 0.413
SR-HSE : 0.251
SR-MMP : 0.305
SR-p53 : 0.721
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.326
t1/2 : 0.837
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