Chemoinformaics analysis of NEOPHASEIC ACID
Molecular Weight | 279.312 | nRot | 3 |
Heavy Atom Molecular Weight | 260.16 | nRig | 13 |
Exact Molecular Weight | 279.124 | nRing | 2 |
Solubility: LogS | -1.439 | nHRing | 1 |
Solubility: LogP | 1.238 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 41.7291 |
nHD | 1 | BPOL | 23.4009 |
QED | 0.604 |
Synth | 5.208 |
Natural Product Likeliness | 2.722 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.219 |
HIA | 0.106 |
CACO-2 | -5.39 |
MDCK | 0.0000198 |
BBB | 0.947 |
PPB | 0.533061 |
VDSS | 0.325 |
FU | 0.395582 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.171 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.358 |
CL | 2.87 |
T12 | 0.863 |
hERG | 0.013 |
Ames | 0.033 |
ROA | 0.232 |
SkinSen | 0.554 |
Carcinogencity | 0.135 |
EI | 0.055 |
Respiratory | 0.521 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.805217 |