Chemoinformaics analysis of 13-epi-Dolabradiene
Molecular Weight | 272.476 | nRot | 1 |
Heavy Atom Molecular Weight | 240.22 | nRig | 18 |
Exact Molecular Weight | 272.25 | nRing | 3 |
Solubility: LogS | -5.947 | nHRing | 0 |
Solubility: LogP | 5.295 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.7374 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.503 |
Synth | 4.54 |
Natural Product Likeliness | 3.461 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.713 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.755 |
MDCK | 0.00000958 |
BBB | 0.279 |
PPB | 0.97514 |
VDSS | 1.528 |
FU | 0.0310264 |
CYP1A2-inh | 0.177 |
CYP1A2-sub | 0.58 |
CYP2c19-inh | 0.196 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.209 |
CYP2c9-sub | 0.645 |
CYP2d6-inh | 0.448 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.787 |
CYP3a4-sub | 0.392 |
CL | 3.969 |
T12 | 0.052 |
hERG | 0.019 |
Ames | 0.01 |
ROA | 0.017 |
SkinSen | 0.811 |
Carcinogencity | 0.034 |
EI | 0.932 |
Respiratory | 0.29 |
NR-Aromatase | 0.171 |
Antiviral | No |
Prediction | 0.668642 |