Chemoinformaics analysis of CALOMELANOL G
Molecular Weight | 432.428 | nRot | 3 |
Heavy Atom Molecular Weight | 412.268 | nRig | 30 |
Exact Molecular Weight | 432.121 | nRing | 5 |
Solubility: LogS | -4.546 | nHRing | 2 |
Solubility: LogP | 4.398 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 7 | APOL | 60.6999 |
nHD | 2 | BPOL | 27.0081 |
QED | 0.471 |
Synth | 3.448 |
Natural Product Likeliness | 1.296 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.229 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.82 |
MDCK | 0.0000162 |
BBB | 0.012 |
PPB | 0.995945 |
VDSS | 0.322 |
FU | 0.0101925 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.624 |
CYP2c19-inh | 0.961 |
CYP2c19-sub | 0.457 |
CYP2c9-inh | 0.955 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.422 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.735 |
CYP3a4-sub | 0.725 |
CL | 7.158 |
T12 | 0.228 |
hERG | 0.045 |
Ames | 0.645 |
ROA | 0.962 |
SkinSen | 0.258 |
Carcinogencity | 0.356 |
EI | 0.102 |
Respiratory | 0.545 |
NR-Aromatase | 0.487 |
Antiviral | Yes |
Prediction | 0.876476 |