Chemoinformaics analysis of HEPTAN-1-AL
Molecular Weight | 114.188 | nRot | 5 |
Heavy Atom Molecular Weight | 100.076 | nRig | 1 |
Exact Molecular Weight | 114.104 | nRing | 0 |
Solubility: LogS | -1.789 | nHRing | 0 |
Solubility: LogP | 2.169 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 21.8271 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.395 |
Synth | 1.989 |
Natural Product Likeliness | 1.733 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.39 |
MDCK | 0.000023 |
BBB | 0.991 |
PPB | 0.328415 |
VDSS | 1.343 |
FU | 0.689019 |
CYP1A2-inh | 0.652 |
CYP1A2-sub | 0.768 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.56 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.327 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.129 |
CL | 6.886 |
T12 | 0.654 |
hERG | 0.132 |
Ames | 0.398 |
ROA | 0.084 |
SkinSen | 0.96 |
Carcinogencity | 0.296 |
EI | 0.989 |
Respiratory | 0.964 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.95414 |