Chemoinformaics analysis of Iristectorin A
Molecular Weight | 492.433 | nRot | 6 |
Heavy Atom Molecular Weight | 468.241 | nRig | 24 |
Exact Molecular Weight | 492.127 | nRing | 4 |
Solubility: LogS | -4.059 | nHRing | 2 |
Solubility: LogP | 0.445 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 64.037 |
nHD | 6 | BPOL | 33.625 |
QED | 0.272 |
Synth | 4.024 |
Natural Product Likeliness | 1.924 |
NR-PPAR-gamma | 0.591 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.038 |
Pgp-sub | 0.81 |
HIA | 0.505 |
CACO-2 | -6.271 |
MDCK | 0.0000199 |
BBB | 0.096 |
PPB | 0.816249 |
VDSS | 0.671 |
FU | 0.191322 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.248 |
CYP2d6-inh | 0.191 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.031 |
CL | 4.878 |
T12 | 0.835 |
hERG | 0.299 |
Ames | 0.509 |
ROA | 0.054 |
SkinSen | 0.465 |
Carcinogencity | 0.064 |
EI | 0.042 |
Respiratory | 0.021 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.92785 |