Chemoinformaics analysis of Herbolide-C
Molecular Weight | 308.374 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 18 |
Exact Molecular Weight | 308.162 | nRing | 3 |
Solubility: LogS | -2.73 | nHRing | 2 |
Solubility: LogP | 2.852 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | 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 | 48.403 |
nHD | 0 | BPOL | 31.021 |
QED | 0.423 |
Synth | 4.974 |
Natural Product Likeliness | 3.395 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.205 |
Pgp-sub | 0.005 |
HIA | 0.056 |
CACO-2 | -4.687 |
MDCK | 0.000043 |
BBB | 0.576 |
PPB | 0.685963 |
VDSS | 1.693 |
FU | 0.326619 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.395 |
CYP3a4-sub | 0.312 |
CL | 11.845 |
T12 | 0.118 |
hERG | 0.018 |
Ames | 0.024 |
ROA | 0.363 |
SkinSen | 0.149 |
Carcinogencity | 0.149 |
EI | 0.022 |
Respiratory | 0.278 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.890911 |