Chemoinformaics analysis of Clavatine
Molecular Weight | 263.381 | nRot | 0 |
Heavy Atom Molecular Weight | 238.181 | nRig | 20 |
Exact Molecular Weight | 263.189 | nRing | 4 |
Solubility: LogS | -3.458 | nHRing | 2 |
Solubility: LogP | 2.561 | 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 | 0.726 |
Synth | 5.652 |
Natural Product Likeliness | 2.336 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.689 |
MDCK | 0.0000116 |
BBB | 0.984 |
PPB | 0.190812 |
VDSS | 2.949 |
FU | 0.743268 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.244 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.211 |
CYP2c9-sub | 0.178 |
CYP2d6-inh | 0.31 |
CYP2d6-sub | 0.607 |
CYP3a4-inh | 0.457 |
CYP3a4-sub | 0.922 |
CL | 11.682 |
T12 | 0.219 |
hERG | 0.023 |
Ames | 0.047 |
ROA | 0.729 |
SkinSen | 0.28 |
Carcinogencity | 0.673 |
EI | 0.034 |
Respiratory | 0.814 |
NR-Aromatase | 0.169 |
Antiviral | Yes |
Prediction | 0.60502 |