Chemoinformaics analysis of N-HENTRIACONTANE
Molecular Weight | 436.853 | nRot | 28 |
Heavy Atom Molecular Weight | 372.341 | nRig | 0 |
Exact Molecular Weight | 436.501 | nRing | 0 |
Solubility: LogS | -8.158 | nHRing | 0 |
Solubility: LogP | 14.357 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | 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 | 94.4448 |
nHD | 0 | BPOL | 64.2052 |
QED | 0.107 |
Synth | 1.105 |
Natural Product Likeliness | 0.079 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.479 |
MDCK | 0.00000202 |
BBB | 0.002 |
PPB | 1.02388 |
VDSS | 5.678 |
FU | 0.0060966 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.009 |
CL | 4.209 |
T12 | 0.004 |
hERG | 0.52 |
Ames | 0.009 |
ROA | 0.01 |
SkinSen | 0.983 |
Carcinogencity | 0.012 |
EI | 0.923 |
Respiratory | 0.145 |
NR-Aromatase | 0.063 |
Antiviral | No |
Prediction | 0.773 |