Canonical Smiles : COC1=C(C=C(C=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC)OC)OC
Inchi Key : MEIWPHMJWJAVIY-UHFFFAOYSA-N
IUPAC : 3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Pubchem ID : 235321
Smiles : COC1=C(C=C(C=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.17
Volume : 400.555
Density : 1.004
nHA : 7
nHD : 1
nRot : 6
nRing : 4
Max Ring : 8
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 4
TPSA : 75.61
logS : -3.933
logP: 2.261
logD7.4 : 2.832
ABSORPTION
Caco-2 Permeability : -5.011
MDCK Permeability : 0.0000667591
Pgp-inhibitor : 0.998
Pgp-substrate : 0.041
HIA : 0.004
F20% : 0.009
F30% : 0.094
DISTRIBUTION
PPB : 0.816904
VD : 1.112
BBB Penetration : 0.606
Fu : 0.076335
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.926
CYP 2C9 inhibitor : 0.037
CYP 2C9 substrate : 0.686
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.51
CYP 3A4 substrate : 0.771
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MEDICINAL CHEMISTRY
QED : 0.796
SAscore : 3.685
Fsp : 0.455
MCE-18 : 81
NPscore : 1.34
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.084
H-HT : 0.211
DILI : 0.525
AMES Toxicity : 0.53
Rat Oral Acute Toxicity : 0.421
FDAMDD : 0.372
Skin Sensitization : 0.504
Carcinogencity : 0.087
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.304
Bioconcentration Factor : 2.299
IGC50 : 4.528
LC50FM : 6.311
LC50DM : 6.878
NR-AR : 0.555
NR-AR-LBD: 0.14
NR-AhR : 0.116
NR-Aromatase : 0.694
NR-ER : 0.116
NR-ER-LBD : 0.195
NR-PPAR-gamma : 0.004
SR-ARE : 0.354
SR-ATAD5 : 0.689
SR-HSE : 0.025
SR-MMP : 0.23
SR-p53 : 0.85
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.319
t1/2 : 0.231
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