Chemoinformaics analysis of I-DECANOIC-ACID
Molecular Weight | 252.354 | nRot | 2 |
Heavy Atom Molecular Weight | 228.162 | nRig | 13 |
Exact Molecular Weight | 252.173 | nRing | 2 |
Solubility: LogS | -2.802 | nHRing | 0 |
Solubility: LogP | 2.329 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.459 |
nHD | 2 | BPOL | 24.945 |
QED | 0.743 |
Synth | 4.229 |
Natural Product Likeliness | 2.85 |
NR-PPAR-gamma | 0.211 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.804 |
MDCK | 0.0000193 |
BBB | 0.335 |
PPB | 0.828325 |
VDSS | 0.336 |
FU | 0.148047 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.623 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.12 |
CL | 5.176 |
T12 | 0.59 |
hERG | 0.02 |
Ames | 0.02 |
ROA | 0.539 |
SkinSen | 0.12 |
Carcinogencity | 0.163 |
EI | 0.446 |
Respiratory | 0.958 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.898809 |