Chemoinformaics analysis of CALOMELANOL H
Molecular Weight | 402.402 | nRot | 2 |
Heavy Atom Molecular Weight | 384.258 | nRig | 30 |
Exact Molecular Weight | 402.11 | nRing | 5 |
Solubility: LogS | -4.386 | nHRing | 2 |
Solubility: LogP | 4.39 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 6 | No. of Arom Bond | 18 |
nHA | 6 | APOL | 56.8943 |
nHD | 2 | BPOL | 23.2657 |
QED | 0.492 |
Synth | 3.42 |
Natural Product Likeliness | 1.383 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.067 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.835 |
MDCK | 0.0000147 |
BBB | 0.03 |
PPB | 0.992943 |
VDSS | 0.337 |
FU | 0.00979135 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.366 |
CYP2c9-inh | 0.954 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.553 |
CYP2d6-sub | 0.55 |
CYP3a4-inh | 0.646 |
CYP3a4-sub | 0.599 |
CL | 6.368 |
T12 | 0.302 |
hERG | 0.032 |
Ames | 0.49 |
ROA | 0.978 |
SkinSen | 0.274 |
Carcinogencity | 0.367 |
EI | 0.202 |
Respiratory | 0.361 |
NR-Aromatase | 0.287 |
Antiviral | Yes |
Prediction | 0.868841 |