Chemoinformaics analysis of Cimiracemate B
Molecular Weight | 358.346 | nRot | 7 |
Heavy Atom Molecular Weight | 340.202 | nRig | 15 |
Exact Molecular Weight | 358.105 | nRing | 2 |
Solubility: LogS | -2.705 | nHRing | 0 |
Solubility: LogP | 2.256 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 49.3463 |
nHD | 3 | BPOL | 23.2657 |
QED | 0.395 |
Synth | 2.344 |
Natural Product Likeliness | 0.726 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.115 |
HIA | 0.015 |
CACO-2 | -4.965 |
MDCK | 0.000017 |
BBB | 0.027 |
PPB | 0.968324 |
VDSS | 0.371 |
FU | 0.021534 |
CYP1A2-inh | 0.829 |
CYP1A2-sub | 0.473 |
CYP2c19-inh | 0.649 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.842 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.554 |
CYP2d6-sub | 0.705 |
CYP3a4-inh | 0.557 |
CYP3a4-sub | 0.296 |
CL | 16.305 |
T12 | 0.968 |
hERG | 0.036 |
Ames | 0.605 |
ROA | 0.337 |
SkinSen | 0.929 |
Carcinogencity | 0.278 |
EI | 0.83 |
Respiratory | 0.231 |
NR-Aromatase | 0.155 |
Antiviral | Yes |
Prediction | 0.555747 |