Chemoinformaics analysis of Cyclopropene
Molecular Weight | 40.065 | nRot | 0 |
Heavy Atom Molecular Weight | 36.033 | nRig | 1 |
Exact Molecular Weight | 40.0313 | nRing | 1 |
Solubility: LogS | -7.241 | nHRing | 0 |
Solubility: LogP | 10.132 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 7 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 3 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 7.67717 |
nHD | 0 | BPOL | 4.01283 |
QED | 0.15 |
Synth | 1.796 |
Natural Product Likeliness | 0.287 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.112 |
MDCK | 0.00000784 |
BBB | 0.025 |
PPB | 0.976827 |
VDSS | 2.92 |
FU | 0.0154932 |
CYP1A2-inh | 0.093 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.23 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.245 |
CYP2d6-sub | 0.019 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.031 |
CL | 3.511 |
T12 | 0.048 |
hERG | 0.446 |
Ames | 0.006 |
ROA | 0.011 |
SkinSen | 0.97 |
Carcinogencity | 0.032 |
EI | 0.928 |
Respiratory | 0.648 |
NR-Aromatase | 0.186 |
Antiviral | No |
Prediction | 0.907361 |