Chemoinformaics analysis of Ohchinin
Molecular Weight | 602.724 | nRot | 6 |
Heavy Atom Molecular Weight | 560.388 | nRig | 36 |
Exact Molecular Weight | 602.288 | nRing | 7 |
Solubility: LogS | -5.248 | nHRing | 3 |
Solubility: LogP | 4.269 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | 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 | 36 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 94.5413 |
nHD | 1 | BPOL | 52.5507 |
QED | 0.264 |
Synth | 5.343 |
Natural Product Likeliness | 2.859 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.988 |
HIA | 0.102 |
CACO-2 | -5.184 |
MDCK | 0.0000503 |
BBB | 0.857 |
PPB | 0.983534 |
VDSS | 3.156 |
FU | 0.0258804 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.306 |
CYP2c19-inh | 0.185 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.309 |
CYP3a4-inh | 0.605 |
CYP3a4-sub | 0.833 |
CL | 14.985 |
T12 | 0.01 |
hERG | 0.555 |
Ames | 0.012 |
ROA | 0.936 |
SkinSen | 0.044 |
Carcinogencity | 0.042 |
EI | 0.004 |
Respiratory | 0.967 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.884502 |