Canonical Smiles : COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
Inchi Key : MATGKVZWFZHCLI-LSDHHAIUSA-N
IUPAC : (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Pubchem ID : 119205
Smiles : COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.14
Volume : 363.093
Density : 0.986
nHA : 6
nHD : 2
nRot : 6
nRing : 3
Max Ring : 6
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 2
TPSA : 85.22
logS : -3.973
logP: 2.803
logD7.4 : 3.227
ABSORPTION
Caco-2 Permeability : -4.717
MDCK Permeability : 0.0000172116
Pgp-inhibitor : 0.009
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.011
F30% : 0.073
DISTRIBUTION
PPB : 0.963784
VD : 0.596
BBB Penetration : 0.052
Fu : 0.035475
METABOLISM
CYP 1A2 inhibitor : 0.864
CYP 1A2 substrate : 0.927
CYP 2C19 inhibitor : 0.857
CYP 2C19 substrate : 0.662
CYP 2C9 inhibitor : 0.833
CYP 2C9 substrate : 0.862
CYP 2D6 inhibitor : 0.744
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.897
CYP 3A4 substrate : 0.744
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MEDICINAL CHEMISTRY
QED : 0.773
SAscore : 3.141
Fsp : 0.35
MCE-18 : 58
NPscore : 1.381
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.154
H-HT : 0.231
DILI : 0.48
AMES Toxicity : 0.075
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.529
Skin Sensitization : 0.882
Carcinogencity : 0.391
Eye Corrosion : 0.004
Eye Irritation : 0.769
Respiratory Toxicity : 0.155
Bioconcentration Factor : 1.181
IGC50 : 4.836
LC50FM : 5.096
LC50DM : 6.376
NR-AR : 0.316
NR-AR-LBD: 0.323
NR-AhR : 0.698
NR-Aromatase : 0.731
NR-ER : 0.26
NR-ER-LBD : 0.244
NR-PPAR-gamma : 0.372
SR-ARE : 0.529
SR-ATAD5 : 0.531
SR-HSE : 0.662
SR-MMP : 0.682
SR-p53 : 0.532
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.952
t1/2 : 0.885
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