Chemoinformaics analysis of ARACHIC-ACID
Molecular Weight | 304.474 | nRot | 14 |
Heavy Atom Molecular Weight | 272.218 | nRig | 5 |
Exact Molecular Weight | 304.24 | nRing | 0 |
Solubility: LogS | -5.346 | nHRing | 0 |
Solubility: LogP | 6.573 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 56.3414 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.305 |
Synth | 2.769 |
Natural Product Likeliness | 1.058 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.639 |
MDCK | 0.00000364 |
BBB | 0.3 |
PPB | 0.952748 |
VDSS | 0.713 |
FU | 0.0275278 |
CYP1A2-inh | 0.137 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.372 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.021 |
CL | 6.011 |
T12 | 0.656 |
hERG | 0.001 |
Ames | 0.487 |
ROA | 0.002 |
SkinSen | 0.977 |
Carcinogencity | 0.076 |
EI | 0.985 |
Respiratory | 0.734 |
NR-Aromatase | 0.044 |
Antiviral | No |
Prediction | 0.542563 |