Chemoinformaics analysis of HENEICOSAN-1-OIC-ACID
Molecular Weight | 326.565 | nRot | 19 |
Heavy Atom Molecular Weight | 284.229 | nRig | 1 |
Exact Molecular Weight | 326.318 | nRing | 0 |
Solubility: LogS | -6.424 | nHRing | 0 |
Solubility: LogP | 8.794 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 64.6793 |
nHD | 1 | BPOL | 43.0027 |
QED | 0.249 |
Synth | 1.664 |
Natural Product Likeliness | 0.302 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.121 |
MDCK | 0.0000156 |
BBB | 0.013 |
PPB | 0.990078 |
VDSS | 0.979 |
FU | 0.00784293 |
CYP1A2-inh | 0.173 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0.254 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.993 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.01 |
CL | 2.582 |
T12 | 0.308 |
hERG | 0.12 |
Ames | 0.005 |
ROA | 0.017 |
SkinSen | 0.947 |
Carcinogencity | 0.038 |
EI | 0.94 |
Respiratory | 0.885 |
NR-Aromatase | 0.104 |
Antiviral | No |
Prediction | 0.626132 |