Chemoinformaics analysis of Decanoic acid
Molecular Weight | 172.268 | nRot | 8 |
Heavy Atom Molecular Weight | 152.108 | nRig | 23 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -4.045 | nHRing | 0 |
Solubility: LogP | 3.458 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 31.6399 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.23 |
Synth | 5.821 |
Natural Product Likeliness | 2.598 |
NR-PPAR-gamma | 0.831 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.923 |
HIA | 0.207 |
CACO-2 | -5.201 |
MDCK | 0.0000529 |
BBB | 0.583 |
PPB | 0.814648 |
VDSS | 1.135 |
FU | 0.227459 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.201 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.459 |
CYP3a4-sub | 0.599 |
CL | 5.911 |
T12 | 0.203 |
hERG | 0.006 |
Ames | 0.023 |
ROA | 0.996 |
SkinSen | 0.017 |
Carcinogencity | 0.078 |
EI | 0.022 |
Respiratory | 0.09 |
NR-Aromatase | 0.166 |
Antiviral | No |
Prediction | 0.920474 |