Chemoinformaics analysis of Acrovestone
Molecular Weight | 554.68 | nRot | 11 |
Heavy Atom Molecular Weight | 512.344 | nRig | 16 |
Exact Molecular Weight | 554.288 | nRing | 2 |
Solubility: LogS | -3.564 | nHRing | 0 |
Solubility: LogP | 7.691 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 87.8613 |
nHD | 5 | BPOL | 45.6067 |
QED | 0.15 |
Synth | 4.013 |
Natural Product Likeliness | 1.324 |
NR-PPAR-gamma | 0.387 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.859 |
Pgp-sub | 0.732 |
HIA | 0.584 |
CACO-2 | -5.203 |
MDCK | 0.0000111 |
BBB | 0.001 |
PPB | 0.973552 |
VDSS | 1.363 |
FU | 0.0503869 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.713 |
CYP2c19-inh | 0.532 |
CYP2c19-sub | 0.57 |
CYP2c9-inh | 0.663 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.235 |
CL | 3.174 |
T12 | 0.042 |
hERG | 0.003 |
Ames | 0.01 |
ROA | 0.134 |
SkinSen | 0.93 |
Carcinogencity | 0.034 |
EI | 0.608 |
Respiratory | 0.145 |
NR-Aromatase | 0.761 |
Antiviral | Yes |
Prediction | 0.865637 |