Chemoinformaics analysis of Atisenol
Molecular Weight | 316.441 | nRot | 0 |
Heavy Atom Molecular Weight | 288.217 | nRig | 25 |
Exact Molecular Weight | 316.204 | nRing | 6 |
Solubility: LogS | -4.579 | nHRing | 1 |
Solubility: LogP | 2.95 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 54.4762 |
nHD | 1 | BPOL | 30.6938 |
QED | 0.55 |
Synth | 6.379 |
Natural Product Likeliness | 3.315 |
NR-PPAR-gamma | 0.586 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.038 |
MDCK | 0.0000286 |
BBB | 0.826 |
PPB | 0.753782 |
VDSS | 1.163 |
FU | 0.182759 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.449 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.458 |
CYP3a4-inh | 0.72 |
CYP3a4-sub | 0.202 |
CL | 8.025 |
T12 | 0.038 |
hERG | 0.008 |
Ames | 0.026 |
ROA | 0.486 |
SkinSen | 0.017 |
Carcinogencity | 0.692 |
EI | 0.832 |
Respiratory | 0.968 |
NR-Aromatase | 0.764 |
Antiviral | No |
Prediction | 0.579662 |