Chemoinformaics analysis of HENTRIACONTANOL
Molecular Weight | 452.852 | nRot | 29 |
Heavy Atom Molecular Weight | 388.34 | nRig | 0 |
Exact Molecular Weight | 452.496 | nRing | 0 |
Solubility: LogS | -7.667 | nHRing | 0 |
Solubility: LogP | 13.055 | 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 | 0.112 |
Synth | 1.512 |
Natural Product Likeliness | 0.235 |
NR-PPAR-gamma | 0.152 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.445 |
MDCK | 0.00000189 |
BBB | 0.002 |
PPB | 1.00049 |
VDSS | 4.94 |
FU | 0.00758001 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.008 |
CL | 4.762 |
T12 | 0.009 |
hERG | 0.647 |
Ames | 0.008 |
ROA | 0.005 |
SkinSen | 0.983 |
Carcinogencity | 0.014 |
EI | 0.914 |
Respiratory | 0.251 |
NR-Aromatase | 0.098 |
Antiviral | No |
Prediction | 0.675 |