Chemoinformaics analysis of n9-Formylharman
Molecular Weight | 803.04 | nRot | 10 |
Heavy Atom Molecular Weight | 728.448 | nRig | 32 |
Exact Molecular Weight | 802.508 | nRing | 6 |
Solubility: LogS | -3.21 | nHRing | 2 |
Solubility: LogP | 1.832 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 130 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 130.711 |
nHD | 10 | BPOL | 81.1813 |
QED | 0.14 |
Synth | 6.038 |
Natural Product Likeliness | 2.844 |
NR-PPAR-gamma | 0.071 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.893 |
Pgp-sub | 0.032 |
HIA | 0.975 |
CACO-2 | -5.249 |
MDCK | 0.000107272 |
BBB | 0.086 |
PPB | 0.550739 |
VDSS | 0.308 |
FU | 0.13933 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.515 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.111 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.042 |
CL | 0.863 |
T12 | 0.049 |
hERG | 0.033 |
Ames | 0.062 |
ROA | 0.424 |
SkinSen | 0.008 |
Carcinogencity | 0.004 |
EI | 0.002 |
Respiratory | 0.082 |
NR-Aromatase | 0.742 |
Antiviral | Yes |
Prediction | 0.842757 |