Chemoinformaics analysis of 5-PENTADECYL-RESORCINOL
Molecular Weight | 320.517 | nRot | 14 |
Heavy Atom Molecular Weight | 284.229 | nRig | 6 |
Exact Molecular Weight | 320.272 | nRing | 1 |
Solubility: LogS | -3.684 | nHRing | 0 |
Solubility: LogP | 8.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 60.6785 |
nHD | 2 | BPOL | 36.1155 |
QED | 0.373 |
Synth | 2.018 |
Natural Product Likeliness | 0.569 |
NR-PPAR-gamma | 0.926 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.031 |
MDCK | 0.0000121 |
BBB | 0.036 |
PPB | 0.991222 |
VDSS | 4.19 |
FU | 0.0067791 |
CYP1A2-inh | 0.596 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.776 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.94 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.607 |
CYP3a4-sub | 0.051 |
CL | 7.104 |
T12 | 0.488 |
hERG | 0.323 |
Ames | 0.022 |
ROA | 0.034 |
SkinSen | 0.966 |
Carcinogencity | 0.025 |
EI | 0.943 |
Respiratory | 0.801 |
NR-Aromatase | 0.415 |
Antiviral | Yes |
Prediction | 0.586667 |