Chemoinformaics analysis of Clivimine
Molecular Weight | 793.826 | nRot | 4 |
Heavy Atom Molecular Weight | 750.482 | nRig | 58 |
Exact Molecular Weight | 793.285 | nRing | 11 |
Solubility: LogS | -3.519 | nHRing | 7 |
Solubility: LogP | 4.653 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 43 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 18 |
No. of Oxygen atom | 12 | No. of Arom Bond | 18 |
nHA | 15 | APOL | 113.406 |
nHD | 0 | BPOL | 65.0579 |
QED | 0.272 |
Synth | 5.641 |
Natural Product Likeliness | 0.686 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.726 |
Pgp-sub | 0.029 |
HIA | 0.004 |
CACO-2 | -5.134 |
MDCK | 0.000055 |
BBB | 0.469 |
PPB | 0.837136 |
VDSS | 2.214 |
FU | 0.0574982 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.326 |
CYP2c19-inh | 0.242 |
CYP2c19-sub | 0.811 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.953 |
CYP2d6-sub | 0.767 |
CYP3a4-inh | 0.964 |
CYP3a4-sub | 0.637 |
CL | 13.701 |
T12 | 0.073 |
hERG | 0.955 |
Ames | 0.01 |
ROA | 0.14 |
SkinSen | 0.023 |
Carcinogencity | 0.204 |
EI | 0.005 |
Respiratory | 0.382 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.823555 |