Canonical Smiles : COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)OC)OC)NCCO)OC)C=CCO
Inchi Key : PJHVGDSVHPBDFB-ZLHQQMCGSA-N
IUPAC : (2S,3S)-3-(2-hydroxyethylamino)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol
Pubchem ID : 101883143
Smiles : COc1cc(C(NCCO)C(CO)Oc2c(OC)cc(C=CCO)cc2OC)cc(OC)c1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 493.23
Volume : 495.497
Density : 0.995
nHA : 10
nHD : 4
nRot : 15
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 13
Flexibility : 1.154
Stereo Centers : 2
TPSA : 128.1
logS : -1.808
logP: 0.962
logD7.4 : 1.508
ABSORPTION
Caco-2 Permeability : -5.102
MDCK Permeability : 0.000020235
Pgp-inhibitor : 0.963
Pgp-substrate : 0.871
HIA : 0.036
F20% : 0.037
F30% : 0.029
DISTRIBUTION
PPB : 0.395713
VD : 1.203
BBB Penetration : 0.359
Fu : 0.370468
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.912
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.26
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.853
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MEDICINAL CHEMISTRY
QED : 0.292
SAscore : 3.565
Fsp : 0.44
MCE-18 : 32
NPscore : 0.702
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 : 0.079
H-HT : 0.277
DILI : 0.022
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.438
FDAMDD : 0.199
Skin Sensitization : 0.922
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.253
Bioconcentration Factor : 0.821
IGC50 : 1.561
LC50FM : 3.676
LC50DM : 3.949
NR-AR : 0.502
NR-AR-LBD: 0.041
NR-AhR : 0.057
NR-Aromatase : 0.596
NR-ER : 0.056
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.004
SR-ARE : 0.564
SR-ATAD5 : 0.811
SR-HSE : 0.039
SR-MMP : 0.182
SR-p53 : 0.625
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.842
t1/2 : 0.833
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