Chemoinformaics analysis of Plaunol C
Molecular Weight | 372.373 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 28 |
Exact Molecular Weight | 372.121 | nRing | 5 |
Solubility: LogS | -3.611 | nHRing | 3 |
Solubility: LogP | 1.146 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 52.3499 |
nHD | 2 | BPOL | 27.0081 |
QED | 0.623 |
Synth | 5.598 |
Natural Product Likeliness | 3.133 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.158 |
HIA | 0.006 |
CACO-2 | -5.408 |
MDCK | 0.0000206 |
BBB | 0.801 |
PPB | 0.531954 |
VDSS | 0.437 |
FU | 0.545612 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.327 |
CYP3a4-sub | 0.275 |
CL | 7.594 |
T12 | 0.41 |
hERG | 0.034 |
Ames | 0.196 |
ROA | 0.969 |
SkinSen | 0.086 |
Carcinogencity | 0.924 |
EI | 0.06 |
Respiratory | 0.978 |
NR-Aromatase | 0.665 |
Antiviral | Yes |
Prediction | 0.587033 |