Chemoinformaics analysis of Pulchelloid C
Molecular Weight | 364.438 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 364.189 | nRing | 3 |
Solubility: LogS | -2.862 | nHRing | 1 |
Solubility: LogP | 2.005 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 56.8822 |
nHD | 2 | BPOL | 33.2978 |
QED | 0.573 |
Synth | 4.892 |
Natural Product Likeliness | 3.685 |
NR-PPAR-gamma | 0.202 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.055 |
Pgp-sub | 0.005 |
HIA | 0.053 |
CACO-2 | -4.894 |
MDCK | 0.0000467 |
BBB | 0.359 |
PPB | 0.449954 |
VDSS | 0.785 |
FU | 0.292665 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.59 |
CYP2c9-inh | 0.288 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.477 |
CYP3a4-sub | 0.322 |
CL | 10.773 |
T12 | 0.883 |
hERG | 0.072 |
Ames | 0.016 |
ROA | 0.782 |
SkinSen | 0.712 |
Carcinogencity | 0.152 |
EI | 0.163 |
Respiratory | 0.961 |
NR-Aromatase | 0.368 |
Antiviral | Yes |
Prediction | 0.625941 |