Chemoinformaics analysis of Clavolonine
Molecular Weight | 263.381 | nRot | 0 |
Heavy Atom Molecular Weight | 238.181 | nRig | 20 |
Exact Molecular Weight | 263.189 | nRing | 4 |
Solubility: LogS | -1.856 | nHRing | 2 |
Solubility: LogP | 1.41 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 46.0938 |
nHD | 1 | BPOL | 27.6582 |
QED | 0.725 |
Synth | 5.637 |
Natural Product Likeliness | 2.399 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.112 |
CACO-2 | -4.714 |
MDCK | 0.00000806 |
BBB | 0.914 |
PPB | 0.211506 |
VDSS | 3.051 |
FU | 0.73738 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.332 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.658 |
CL | 20.076 |
T12 | 0.274 |
hERG | 0.023 |
Ames | 0.031 |
ROA | 0.549 |
SkinSen | 0.093 |
Carcinogencity | 0.456 |
EI | 0.012 |
Respiratory | 0.882 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.578996 |