Canonical Smiles : Coc1=Cc(=Cc(=C1Oc2C(C(C(C(O2)Co)O)O)O)Oc)C=Cc=O
Inchi Key : Oytctphtvuegcl-Rbkuqzrrsa-N
IUPAC : (E)-3-[3,5-Dimethoxy-4-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Prop-2-Enal
Pubchem ID : 25244544
Smiles : COc1cc(C=CC=O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.13
Volume : 351.405
Density : 1.053
nHA : 9
nHD : 4
nRot : 7
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 5
TPSA : 134.91
logS : -1.613
logP: -0.401
logD7.4 : 0.206
ABSORPTION
Caco-2 Permeability : -5.555
MDCK Permeability : 0.000133209
Pgp-inhibitor : 0.001
Pgp-substrate : 0.567
HIA : 0.861
F20% : 0.058
F30% : 0.87
DISTRIBUTION
PPB : 0.345356
VD : 0.534
BBB Penetration : 0.783
Fu : 0.397986
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.788
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.386
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.445
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.037
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MEDICINAL CHEMISTRY
QED : 0.355
SAscore : 3.776
Fsp : 0.471
MCE-18 : 51
NPscore : 1.86
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.233
DILI : 0.14
AMES Toxicity : 0.569
Rat Oral Acute Toxicity : 0.788
FDAMDD : 0.079
Skin Sensitization : 0.306
Carcinogencity : 0.732
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.943
Bioconcentration Factor : 0.683
IGC50 : 3.69
LC50FM : 4.138
LC50DM : 5.586
NR-AR : 0.374
NR-AR-LBD: 0.265
NR-AhR : 0.01
NR-Aromatase : 0.186
NR-ER : 0.087
NR-ER-LBD : 0.044
NR-PPAR-gamma : 0.008
SR-ARE : 0.117
SR-ATAD5 : 0.299
SR-HSE : 0.017
SR-MMP : 0.034
SR-p53 : 0.611
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.355
t1/2 : 0.696
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