Chemoinformaics analysis of Kobusone
Molecular Weight | 222.328 | nRot | 0 |
Heavy Atom Molecular Weight | 200.152 | nRig | 15 |
Exact Molecular Weight | 222.162 | nRing | 3 |
Solubility: LogS | -4.163 | nHRing | 1 |
Solubility: LogP | 3.128 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.6534 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.59 |
Synth | 4.45 |
Natural Product Likeliness | 3.098 |
NR-PPAR-gamma | 0.671 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.706 |
MDCK | 0.0000309 |
BBB | 0.701 |
PPB | 0.873288 |
VDSS | 1.495 |
FU | 0.133225 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.542 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.651 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.807 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.311 |
CL | 6.899 |
T12 | 0.736 |
hERG | 0.024 |
Ames | 0.037 |
ROA | 0.323 |
SkinSen | 0.472 |
Carcinogencity | 0.08 |
EI | 0.777 |
Respiratory | 0.321 |
NR-Aromatase | 0.055 |
Antiviral | Yes |
Prediction | 0.889892 |