Chemoinformaics analysis of (+)-HARDWICKIIC ACID
Molecular Weight | 316.441 | nRot | 4 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 316.204 | nRing | 3 |
Solubility: LogS | -4.603 | nHRing | 1 |
Solubility: LogP | 4.644 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 54.4762 |
nHD | 1 | BPOL | 30.6938 |
QED | 0.843 |
Synth | 4.167 |
Natural Product Likeliness | 2.864 |
NR-PPAR-gamma | 0.68 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.242 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.934 |
MDCK | 0.000024 |
BBB | 0.063 |
PPB | 0.983239 |
VDSS | 1.388 |
FU | 0.0247764 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.562 |
CYP2c9-inh | 0.349 |
CYP2c9-sub | 0.344 |
CYP2d6-inh | 0.099 |
CYP2d6-sub | 0.665 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.209 |
CL | 10.549 |
T12 | 0.432 |
hERG | 0.04 |
Ames | 0.007 |
ROA | 0.881 |
SkinSen | 0.137 |
Carcinogencity | 0.814 |
EI | 0.089 |
Respiratory | 0.973 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.742621 |