Chemoinformaics analysis of 29-methyltriacontan-1-ol
Molecular Weight | 452.852 | nRot | 28 |
Heavy Atom Molecular Weight | 388.34 | nRig | 0 |
Exact Molecular Weight | 452.496 | nRing | 0 |
Solubility: LogS | -7.665 | nHRing | 0 |
Solubility: LogP | 12.864 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 95.2467 |
nHD | 1 | BPOL | 64.2052 |
QED | 0.117 |
Synth | 1.703 |
Natural Product Likeliness | 0.327 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.374 |
MDCK | 0.00000279 |
BBB | 0.002 |
PPB | 0.99545 |
VDSS | 4.705 |
FU | 0.00825587 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.11 |
CYP3a4-sub | 0.011 |
CL | 4.847 |
T12 | 0.008 |
hERG | 0.511 |
Ames | 0.006 |
ROA | 0.005 |
SkinSen | 0.981 |
Carcinogencity | 0.014 |
EI | 0.914 |
Respiratory | 0.201 |
NR-Aromatase | 0.095 |
Antiviral | No |
Prediction | 0.715 |