Chemoinformaics analysis of INCENSOLE ACETATE
Molecular Weight | 348.527 | nRot | 2 |
Heavy Atom Molecular Weight | 312.239 | nRig | 17 |
Exact Molecular Weight | 348.266 | nRing | 2 |
Solubility: LogS | -5.419 | nHRing | 2 |
Solubility: LogP | 6.386 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 63.1505 |
nHD | 0 | BPOL | 40.4555 |
QED | 0.471 |
Synth | 5.33 |
Natural Product Likeliness | 2.902 |
NR-PPAR-gamma | 0.119 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.957 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.491 |
MDCK | 0.0000196 |
BBB | 0.057 |
PPB | 0.962461 |
VDSS | 2.589 |
FU | 0.0448486 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.243 |
CYP2c9-sub | 0.304 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.495 |
CYP3a4-sub | 0.277 |
CL | 11.174 |
T12 | 0.125 |
hERG | 0.017 |
Ames | 0.008 |
ROA | 0.01 |
SkinSen | 0.929 |
Carcinogencity | 0.79 |
EI | 0.058 |
Respiratory | 0.011 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.610972 |