Chemoinformaics analysis of HEXACOSYL (E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE
Molecular Weight | 558.888 | nRot | 28 |
Heavy Atom Molecular Weight | 496.392 | nRig | 27 |
Exact Molecular Weight | 558.465 | nRing | 1 |
Solubility: LogS | -2.746 | nHRing | 0 |
Solubility: LogP | 3.74 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 104.669 |
nHD | 1 | BPOL | 66.5388 |
QED | 0.647 |
Synth | 3.986 |
Natural Product Likeliness | 1.219 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.721 |
Pgp-sub | 0.287 |
HIA | 0.005 |
CACO-2 | -5.171 |
MDCK | 0.00000879 |
BBB | 0.489 |
PPB | 0.812431 |
VDSS | 1.913 |
FU | 0.0964665 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.232 |
CYP2d6-inh | 0.436 |
CYP2d6-sub | 0.947 |
CYP3a4-inh | 0.092 |
CYP3a4-sub | 0.928 |
CL | 8 |
T12 | 0.52 |
hERG | 0.929 |
Ames | 0.066 |
ROA | 0.322 |
SkinSen | 0.433 |
Carcinogencity | 0.018 |
EI | 0.006 |
Respiratory | 0.763 |
NR-Aromatase | 0.121 |
Antiviral | No |
Prediction | 0.615106 |