Chemoinformaics analysis of 2-Triacontanone
Molecular Weight | 436.809 | nRot | 27 |
Heavy Atom Molecular Weight | 376.329 | nRig | 1 |
Exact Molecular Weight | 436.464 | nRing | 0 |
Solubility: LogS | -7.573 | nHRing | 0 |
Solubility: LogP | 12.291 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 90.9096 |
nHD | 0 | BPOL | 61.0604 |
QED | 0.117 |
Synth | 1.71 |
Natural Product Likeliness | 0.233 |
NR-PPAR-gamma | 0.171 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.322 |
MDCK | 0.00000306 |
BBB | 0.003 |
PPB | 0.997084 |
VDSS | 3.976 |
FU | 0.00706644 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.013 |
CL | 4.16 |
T12 | 0.019 |
hERG | 0.639 |
Ames | 0.006 |
ROA | 0.007 |
SkinSen | 0.975 |
Carcinogencity | 0.017 |
EI | 0.91 |
Respiratory | 0.57 |
NR-Aromatase | 0.055 |
Antiviral | No |
Prediction | 0.781 |