Canonical Smiles : COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
Inchi Key : LQHGGFQNRNEFIG-UHFFFAOYSA-N
IUPAC : 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Pubchem ID : 73447
Smiles : COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.15
Volume : 398.281
Density : 0.949
nHA : 5
nHD : 3
nRot : 7
nRing : 3
Max Ring : 6
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.368
Stereo Centers : 0
TPSA : 86.99
logS : -4.321
logP: 4.321
logD7.4 : 3.574
ABSORPTION
Caco-2 Permeability : -5.104
MDCK Permeability : 0.000020001
Pgp-inhibitor : 0.309
Pgp-substrate : 0.001
HIA : 0.1
F20% : 0.996
F30% : 0.989
DISTRIBUTION
PPB : 0.991352
VD : 0.511
BBB Penetration : 0.051
Fu : 0.00980398
METABOLISM
CYP 1A2 inhibitor : 0.823
CYP 1A2 substrate : 0.821
CYP 2C19 inhibitor : 0.942
CYP 2C19 substrate : 0.078
CYP 2C9 inhibitor : 0.885
CYP 2C9 substrate : 0.919
CYP 2D6 inhibitor : 0.858
CYP 2D6 substrate : 0.839
CYP 3A4 inhibitor : 0.557
CYP 3A4 substrate : 0.346
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MEDICINAL CHEMISTRY
QED : 0.536
SAscore : 2.305
Fsp : 0.174
MCE-18 : 18
NPscore : 0.899
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.069
DILI : 0.831
AMES Toxicity : 0.45
Rat Oral Acute Toxicity : 0.219
FDAMDD : 0.039
Skin Sensitization : 0.926
Carcinogencity : 0.135
Eye Corrosion : 0.003
Eye Irritation : 0.891
Respiratory Toxicity : 0.062
Bioconcentration Factor : 1.241
IGC50 : 5.102
LC50FM : 5.626
LC50DM : 5.992
NR-AR : 0.006
NR-AR-LBD: 0.093
NR-AhR : 0.858
NR-Aromatase : 0.553
NR-ER : 0.877
NR-ER-LBD : 0.772
NR-PPAR-gamma : 0.976
SR-ARE : 0.823
SR-ATAD5 : 0.183
SR-HSE : 0.812
SR-MMP : 0.943
SR-p53 : 0.749
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.668
t1/2 : 0.843
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