Chemoinformaics analysis of Pulchelloid A
Molecular Weight | 380.437 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 19 |
Exact Molecular Weight | 380.184 | nRing | 3 |
Solubility: LogS | -2.754 | nHRing | 1 |
Solubility: LogP | 1.063 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 57.6842 |
nHD | 3 | BPOL | 33.2978 |
QED | 0.478 |
Synth | 5.136 |
Natural Product Likeliness | 3.394 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.086 |
HIA | 0.707 |
CACO-2 | -5.255 |
MDCK | 0.0000527 |
BBB | 0.317 |
PPB | 0.348291 |
VDSS | 0.903 |
FU | 0.359483 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.7 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.242 |
CL | 6.02 |
T12 | 0.841 |
hERG | 0.053 |
Ames | 0.043 |
ROA | 0.393 |
SkinSen | 0.309 |
Carcinogencity | 0.057 |
EI | 0.031 |
Respiratory | 0.97 |
NR-Aromatase | 0.199 |
Antiviral | Yes |
Prediction | 0.641841 |