Chemoinformaics analysis of Isovallesiachotamine
Molecular Weight | 350.418 | nRot | 3 |
Heavy Atom Molecular Weight | 328.242 | nRig | 23 |
Exact Molecular Weight | 350.163 | nRing | 4 |
Solubility: LogS | -4.016 | nHRing | 3 |
Solubility: LogP | 2.88 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 54.3454 |
nHD | 1 | BPOL | 27.8226 |
QED | 0.524 |
Synth | 4.021 |
Natural Product Likeliness | 1.502 |
NR-PPAR-gamma | 0.407 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.059 |
HIA | 0.135 |
CACO-2 | -4.713 |
MDCK | 0.0000214 |
BBB | 0.939 |
PPB | 0.905039 |
VDSS | 1.201 |
FU | 0.0922532 |
CYP1A2-inh | 0.768 |
CYP1A2-sub | 0.827 |
CYP2c19-inh | 0.844 |
CYP2c19-sub | 0.566 |
CYP2c9-inh | 0.735 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.14 |
CYP2d6-sub | 0.835 |
CYP3a4-inh | 0.77 |
CYP3a4-sub | 0.776 |
CL | 3.966 |
T12 | 0.693 |
hERG | 0.199 |
Ames | 0.305 |
ROA | 0.972 |
SkinSen | 0.417 |
Carcinogencity | 0.894 |
EI | 0.059 |
Respiratory | 0.987 |
NR-Aromatase | 0.588 |
Antiviral | Yes |
Prediction | 0.645758 |