Chemoinformaics analysis of Pantothenic acid
Molecular Weight | 219.237 | nRot | 6 |
Heavy Atom Molecular Weight | 202.101 | nRig | 54 |
Exact Molecular Weight | 219.111 | nRing | 0 |
Solubility: LogS | -2.536 | nHRing | 0 |
Solubility: LogP | 1.905 | 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 | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 31.4755 |
nHD | 4 | BPOL | 19.3605 |
QED | 0.111 |
Synth | 7.348 |
Natural Product Likeliness | 2.312 |
NR-PPAR-gamma | 0.036 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.037 |
Pgp-sub | 0.097 |
HIA | 0.914 |
CACO-2 | -5.721 |
MDCK | 0.000150113 |
BBB | 0.043 |
PPB | 0.737122 |
VDSS | -0.215 |
FU | 0.0956296 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.43 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.403 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.049 |
CL | 1.23 |
T12 | 0.018 |
hERG | 0.017 |
Ames | 0.076 |
ROA | 0.98 |
SkinSen | 0.002 |
Carcinogencity | 0.066 |
EI | 0.001 |
Respiratory | 0.036 |
NR-Aromatase | 0.438 |
Antiviral | No |
Prediction | 0.886923 |