Chemoinformaics analysis of 2-DECENOIC ACID
Molecular Weight | 170.252 | nRot | 7 |
Heavy Atom Molecular Weight | 152.108 | nRig | 2 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -2.784 | nHRing | 0 |
Solubility: LogP | 3.57 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | 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 | 18 | 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 | 30.3063 |
nHD | 1 | BPOL | 18.9257 |
QED | 0.471 |
Synth | 2.219 |
Natural Product Likeliness | 1.752 |
NR-PPAR-gamma | 0.832 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.549 |
MDCK | 0.0000186 |
BBB | 0.85 |
PPB | 0.939429 |
VDSS | 0.28 |
FU | 0.0768027 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.265 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.32 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.04 |
CL | 6.102 |
T12 | 0.822 |
hERG | 0.007 |
Ames | 0.007 |
ROA | 0.035 |
SkinSen | 0.757 |
Carcinogencity | 0.263 |
EI | 0.994 |
Respiratory | 0.201 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.952874 |