Chemoinformaics analysis of Pentamethylene dichloride
Molecular Weight | 141.041 | nRot | 4 |
Heavy Atom Molecular Weight | 130.961 | nRig | 0 |
Exact Molecular Weight | 140.016 | nRing | 0 |
Solubility: LogS | -2.28 | nHRing | 0 |
Solubility: LogP | 2.782 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 19.3779 |
nHD | 0 | BPOL | 11.0521 |
QED | 0.417 |
Synth | 2.338 |
Natural Product Likeliness | 0.111 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.038 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.819 |
MDCK | 0.0000134 |
BBB | 0.84 |
PPB | 0.944716 |
VDSS | 2.786 |
FU | 0.0963482 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.466 |
CYP2c19-sub | 0.444 |
CYP2c9-inh | 0.181 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.592 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.178 |
CL | 7.465 |
T12 | 0.853 |
hERG | 0.02 |
Ames | 0.6 |
ROA | 0.269 |
SkinSen | 0.267 |
Carcinogencity | 0.79 |
EI | 0.989 |
Respiratory | 0.974 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.940942 |