Chemoinformaics analysis of Plaunol A
Molecular Weight | 356.374 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 29 |
Exact Molecular Weight | 356.126 | nRing | 6 |
Solubility: LogS | -3.795 | nHRing | 4 |
Solubility: LogP | 2.045 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 51.5479 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.616 |
Synth | 6.887 |
Natural Product Likeliness | 3.486 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.005 |
HIA | 0.042 |
CACO-2 | -4.862 |
MDCK | 0.0000135 |
BBB | 0.947 |
PPB | 0.806178 |
VDSS | 2.942 |
FU | 0.186575 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.617 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.634 |
CYP3a4-inh | 0.265 |
CYP3a4-sub | 0.413 |
CL | 7.913 |
T12 | 0.076 |
hERG | 0.066 |
Ames | 0.278 |
ROA | 0.982 |
SkinSen | 0.133 |
Carcinogencity | 0.946 |
EI | 0.018 |
Respiratory | 0.975 |
NR-Aromatase | 0.335 |
Antiviral | Yes |
Prediction | 0.658468 |