Chemoinformaics analysis of Macranthoin F
Molecular Weight | 530.482 | nRot | 7 |
Heavy Atom Molecular Weight | 504.274 | nRig | 23 |
Exact Molecular Weight | 530.142 | nRing | 3 |
Solubility: LogS | -2.692 | nHRing | 0 |
Solubility: LogP | 2.136 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 70.3806 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.129 |
Synth | 4.171 |
Natural Product Likeliness | 1.58 |
NR-PPAR-gamma | 0.967 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.288 |
HIA | 0.948 |
CACO-2 | -6.222 |
MDCK | 0.0000129 |
BBB | 0.237 |
PPB | 0.979026 |
VDSS | 0.408 |
FU | 0.0201224 |
CYP1A2-inh | 0.121 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.49 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.154 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.131 |
CL | 13.001 |
T12 | 0.938 |
hERG | 0.118 |
Ames | 0.068 |
ROA | 0.091 |
SkinSen | 0.933 |
Carcinogencity | 0.142 |
EI | 0.016 |
Respiratory | 0.024 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.839742 |