Canonical Smiles : Coc1=C(C=Cc(=C1)C=Cco)Oc2C(C(C(C(O2)Co)O)O)O
Inchi Key : Sflmuhdgsqzdow-Faoxuisgsa-N
IUPAC : (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-[(E)-3-Hydroxyprop-1-Enyl]-2-Methoxyphenoxy]Oxane-3,4,5-Triol
Pubchem ID : 5280372
Smiles : COc1cc(C=CCO)ccc1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.13
Volume : 327.955
Density : 1.043
nHA : 8
nHD : 5
nRot : 6
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 5
TPSA : 128.84
logS : -1.196
logP: -0.656
logD7.4 : 0.189
ABSORPTION
Caco-2 Permeability : -5.438
MDCK Permeability : 0.000302611
Pgp-inhibitor : 0
Pgp-substrate : 0.135
HIA : 0.83
F20% : 0.038
F30% : 0.93
DISTRIBUTION
PPB : 0.344752
VD : 0.494
BBB Penetration : 0.61
Fu : 0.501003
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.077
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.636
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.351
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.329
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.032
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MEDICINAL CHEMISTRY
QED : 0.44
SAscore : 3.63
Fsp : 0.5
MCE-18 : 47.833
NPscore : 1.963
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.062
H-HT : 0.062
DILI : 0.083
AMES Toxicity : 0.152
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.011
Skin Sensitization : 0.196
Carcinogencity : 0.302
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.482
IGC50 : 2.065
LC50FM : 2.912
LC50DM : 2.87
NR-AR : 0.51
NR-AR-LBD: 0.15
NR-AhR : 0.025
NR-Aromatase : 0.165
NR-ER : 0.136
NR-ER-LBD : 0.168
NR-PPAR-gamma : 0.004
SR-ARE : 0.131
SR-ATAD5 : 0.086
SR-HSE : 0.013
SR-MMP : 0.018
SR-p53 : 0.083
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.311
t1/2 : 0.673
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