Chemoinformaics analysis of Ohchinolide-A
Molecular Weight | 646.733 | nRot | 5 |
Heavy Atom Molecular Weight | 604.397 | nRig | 39 |
Exact Molecular Weight | 646.278 | nRing | 7 |
Solubility: LogS | -4.786 | nHRing | 3 |
Solubility: LogP | 4.043 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 97.8153 |
nHD | 0 | BPOL | 56.0227 |
QED | 0.232 |
Synth | 5.417 |
Natural Product Likeliness | 2.69 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.989 |
HIA | 0.022 |
CACO-2 | -5.116 |
MDCK | 0.0000856 |
BBB | 0.681 |
PPB | 0.983797 |
VDSS | 3.095 |
FU | 0.0605398 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.113 |
CYP2c9-inh | 0.264 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.366 |
CYP3a4-sub | 0.705 |
CL | 11.457 |
T12 | 0.017 |
hERG | 0.033 |
Ames | 0.01 |
ROA | 0.986 |
SkinSen | 0.017 |
Carcinogencity | 0.033 |
EI | 0.014 |
Respiratory | 0.921 |
NR-Aromatase | 0.368 |
Antiviral | Yes |
Prediction | 0.93107 |