Chemoinformaics analysis of 7aH-cyclopenta[a] cyclopropa[f]cycloundecene
Molecular Weight | 580.671 | nRot | 5 |
Heavy Atom Molecular Weight | 536.319 | nRig | 22 |
Exact Molecular Weight | 580.288 | nRing | 3 |
Solubility: LogS | -4.307 | nHRing | 0 |
Solubility: LogP | 3.005 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 88.2609 |
nHD | 1 | BPOL | 57.1611 |
QED | 0.29 |
Synth | 5.747 |
Natural Product Likeliness | 1.671 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.029 |
HIA | 0.984 |
CACO-2 | -5.177 |
MDCK | 0.000158189 |
BBB | 0.83 |
PPB | 0.392614 |
VDSS | 1.042 |
FU | 0.253499 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.556 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.325 |
CYP3a4-sub | 0.418 |
CL | 1.862 |
T12 | 0.047 |
hERG | 0.003 |
Ames | 0.015 |
ROA | 0.974 |
SkinSen | 0.017 |
Carcinogencity | 0.029 |
EI | 0.008 |
Respiratory | 0.512 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.752715 |