Canonical Smiles : CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
Inchi Key : ITDOFWOJEDZPCF-FNINDUDTSA-N
IUPAC : 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Pubchem ID : 5281836
Smiles : CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.15
Volume : 345.512
Density : 0.944
nHA : 4
nHD : 1
nRot : 4
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 2
TPSA : 47.92
logS : -4.631
logP: 4.11
logD7.4 : 4.018
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.0000156992
Pgp-inhibitor : 0.989
Pgp-substrate : 0.022
HIA : 0.005
F20% : 0.004
F30% : 0.159
DISTRIBUTION
PPB : 0.98472
VD : 1.81
BBB Penetration : 0.069
Fu : 0.0152175
METABOLISM
CYP 1A2 inhibitor : 0.396
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.769
CYP 2C19 substrate : 0.874
CYP 2C9 inhibitor : 0.808
CYP 2C9 substrate : 0.91
CYP 2D6 inhibitor : 0.317
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.647
CYP 3A4 substrate : 0.888
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MEDICINAL CHEMISTRY
QED : 0.886
SAscore : 3.28
Fsp : 0.3
MCE-18 : 56.769
NPscore : 1.788
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.232
H-HT : 0.498
DILI : 0.269
AMES Toxicity : 0.243
Rat Oral Acute Toxicity : 0.123
FDAMDD : 0.846
Skin Sensitization : 0.929
Carcinogencity : 0.097
Eye Corrosion : 0.003
Eye Irritation : 0.158
Respiratory Toxicity : 0.598
Bioconcentration Factor : 2.894
IGC50 : 4.627
LC50FM : 6.098
LC50DM : 6.647
NR-AR : 0.292
NR-AR-LBD: 0.025
NR-AhR : 0.832
NR-Aromatase : 0.863
NR-ER : 0.199
NR-ER-LBD : 0.19
NR-PPAR-gamma : 0.394
SR-ARE : 0.722
SR-ATAD5 : 0.535
SR-HSE : 0.555
SR-MMP : 0.86
SR-p53 : 0.88
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.929
t1/2 : 0.371
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