Chemoinformaics analysis of Phorone
Molecular Weight | 138.21 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 3 |
Exact Molecular Weight | 138.104 | nRing | 0 |
Solubility: LogS | -2.333 | nHRing | 0 |
Solubility: LogP | 2.403 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 25.1671 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.536 |
Synth | 2.888 |
Natural Product Likeliness | 1.172 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.079 |
HIA | 0.005 |
CACO-2 | -4.278 |
MDCK | 0.000023 |
BBB | 0.709 |
PPB | 0.858355 |
VDSS | 2.203 |
FU | 0.141474 |
CYP1A2-inh | 0.77 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.574 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.247 |
CYP2c9-sub | 0.386 |
CYP2d6-inh | 0.198 |
CYP2d6-sub | 0.539 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.451 |
CL | 8.377 |
T12 | 0.869 |
hERG | 0.005 |
Ames | 0.009 |
ROA | 0.145 |
SkinSen | 0.953 |
Carcinogencity | 0.677 |
EI | 0.986 |
Respiratory | 0.915 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.951148 |