Chemoinformaics analysis of PANTOTHENIC-ACID
Molecular Weight | 219.237 | nRot | 6 |
Heavy Atom Molecular Weight | 202.101 | nRig | 2 |
Exact Molecular Weight | 219.111 | nRing | 0 |
Solubility: LogS | -0.594 | nHRing | 0 |
Solubility: LogP | -2.297 | 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 | 0.407 |
Synth | 3.426 |
Natural Product Likeliness | 0.587 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.066 |
HIA | 0.032 |
CACO-2 | -5.854 |
MDCK | 0.00262519 |
BBB | 0.4 |
PPB | 0.172108 |
VDSS | 0.553 |
FU | 0.856249 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.45 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.015 |
CL | 3.343 |
T12 | 0.852 |
hERG | 0.011 |
Ames | 0.107 |
ROA | 0.006 |
SkinSen | 0.08 |
Carcinogencity | 0.047 |
EI | 0.026 |
Respiratory | 0.036 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.886923 |