Chemoinformaics analysis of PHENANTHRENE
Molecular Weight | 178.234 | nRot | 0 |
Heavy Atom Molecular Weight | 168.154 | nRig | 16 |
Exact Molecular Weight | 178.078 | nRing | 3 |
Solubility: LogS | -5.966 | nHRing | 0 |
Solubility: LogP | 4.48 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 3 |
nHetero | 0 | 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 | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 0 | No. of Arom Bond | 16 |
nHA | 0 | APOL | 30.0479 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.456 |
Synth | 1.197 |
Natural Product Likeliness | -0.215 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.321 |
HIA | 0.005 |
CACO-2 | -4.437 |
MDCK | 0.0000188 |
BBB | 0.628 |
PPB | 0.97551 |
VDSS | 1.112 |
FU | 0.0140314 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.234 |
CYP2c19-inh | 0.722 |
CYP2c19-sub | 0.152 |
CYP2c9-inh | 0.444 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.506 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.195 |
CL | 8.472 |
T12 | 0.147 |
hERG | 0.097 |
Ames | 0.857 |
ROA | 0.102 |
SkinSen | 0.941 |
Carcinogencity | 0.86 |
EI | 0.996 |
Respiratory | 0.671 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.675061 |