Canonical Smiles : COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC
Inchi Key : VLEUZFDZJKSGMX-ONEGZZNKSA-N
IUPAC : 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
Pubchem ID : 5281727
Smiles : COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.11
Volume : 276.095
Density : 0.928
nHA : 3
nHD : 1
nRot : 4
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 0
TPSA : 38.69
logS : -4.012
logP: 3.831
logD7.4 : 3.798
ABSORPTION
Caco-2 Permeability : -4.929
MDCK Permeability : 0.0000155847
Pgp-inhibitor : 0.947
Pgp-substrate : 0.004
HIA : 0.01
F20% : 0.012
F30% : 0.018
DISTRIBUTION
PPB : 0.991932
VD : 1.051
BBB Penetration : 0.247
Fu : 0.0108691
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.808
CYP 2C19 substrate : 0.608
CYP 2C9 inhibitor : 0.264
CYP 2C9 substrate : 0.954
CYP 2D6 inhibitor : 0.606
CYP 2D6 substrate : 0.949
CYP 3A4 inhibitor : 0.865
CYP 3A4 substrate : 0.484
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MEDICINAL CHEMISTRY
QED : 0.85
SAscore : 1.887
Fsp : 0.125
MCE-18 : 11
NPscore : 0.376
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.443
H-HT : 0.667
DILI : 0.304
AMES Toxicity : 0.608
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.34
Skin Sensitization : 0.96
Carcinogencity : 0.185
Eye Corrosion : 0.02
Eye Irritation : 0.961
Respiratory Toxicity : 0.624
Bioconcentration Factor : 1.788
IGC50 : 4.347
LC50FM : 4.889
LC50DM : 5.407
NR-AR : 0.774
NR-AR-LBD: 0.115
NR-AhR : 0.663
NR-Aromatase : 0.046
NR-ER : 0.957
NR-ER-LBD : 0.749
NR-PPAR-gamma : 0.003
SR-ARE : 0.926
SR-ATAD5 : 0.946
SR-HSE : 0.044
SR-MMP : 0.932
SR-p53 : 0.876
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.281
t1/2 : 0.864
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