Chemoinformaics analysis of Clauslactone C
Molecular Weight | 392.36 | nRot | 4 |
Heavy Atom Molecular Weight | 372.2 | nRig | 23 |
Exact Molecular Weight | 392.111 | nRing | 4 |
Solubility: LogS | -2.688 | nHRing | 3 |
Solubility: LogP | 0.671 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 52.2839 |
nHD | 3 | BPOL | 28.7441 |
QED | 0.489 |
Synth | 4.608 |
Natural Product Likeliness | 2.299 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.402 |
Pgp-sub | 0.007 |
HIA | 0.022 |
CACO-2 | -5.335 |
MDCK | 0.0000416 |
BBB | 0.158 |
PPB | 0.787398 |
VDSS | 0.81 |
FU | 0.155148 |
CYP1A2-inh | 0.083 |
CYP1A2-sub | 0.489 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.531 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.272 |
CYP2d6-inh | 0.101 |
CYP2d6-sub | 0.389 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.306 |
CL | 5.454 |
T12 | 0.404 |
hERG | 0.023 |
Ames | 0.025 |
ROA | 0.28 |
SkinSen | 0.066 |
Carcinogencity | 0.884 |
EI | 0.009 |
Respiratory | 0.003 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.526359 |