Chemoinformaics analysis of [(1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-3,9-DIOXATRICYCLO[4.4.0.02,4]DEC-7-EN-5-YL] (E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
Molecular Weight | 524.475 | nRot | 7 |
Heavy Atom Molecular Weight | 496.251 | nRig | 20 |
Exact Molecular Weight | 524.153 | nRing | 5 |
Solubility: LogS | -7.163 | nHRing | 3 |
Solubility: LogP | 7.452 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 69.1762 |
nHD | 7 | BPOL | 37.6378 |
QED | 0.436 |
Synth | 4.551 |
Natural Product Likeliness | 2.729 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.035 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.7 |
MDCK | 0.00000829 |
BBB | 0.933 |
PPB | 0.988963 |
VDSS | 1.477 |
FU | 0.0101574 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.523 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.244 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.501 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.645 |
CL | 17.218 |
T12 | 0.01 |
hERG | 0.014 |
Ames | 0.015 |
ROA | 0.031 |
SkinSen | 0.044 |
Carcinogencity | 0.026 |
EI | 0.015 |
Respiratory | 0.66 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.764974 |