Chemoinformaics analysis of CHEMBL233903
Molecular Weight | 624.551 | nRot | 8 |
Heavy Atom Molecular Weight | 596.327 | nRig | 32 |
Exact Molecular Weight | 624.148 | nRing | 5 |
Solubility: LogS | -4.29 | nHRing | 2 |
Solubility: LogP | 2.742 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 14 | No. of Arom Bond | 23 |
nHA | 14 | APOL | 81.6682 |
nHD | 7 | BPOL | 38.5058 |
QED | 0.11 |
Synth | 4.228 |
Natural Product Likeliness | 1.7 |
NR-PPAR-gamma | 0.981 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.913 |
HIA | 0.595 |
CACO-2 | -6.248 |
MDCK | 0.00000999 |
BBB | 0.017 |
PPB | 0.970895 |
VDSS | 0.58 |
FU | 0.0579631 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.121 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.536 |
CYP2d6-sub | 0.298 |
CYP3a4-inh | 0.379 |
CYP3a4-sub | 0.055 |
CL | 5.544 |
T12 | 0.838 |
hERG | 0.098 |
Ames | 0.775 |
ROA | 0.056 |
SkinSen | 0.394 |
Carcinogencity | 0.207 |
EI | 0.026 |
Respiratory | 0.018 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.825386 |