Chemoinformaics analysis of CLEISTANTHIN B
Molecular Weight | 542.493 | nRot | 6 |
Heavy Atom Molecular Weight | 516.285 | nRig | 32 |
Exact Molecular Weight | 542.142 | nRing | 6 |
Solubility: LogS | -4.497 | nHRing | 3 |
Solubility: LogP | 1.209 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | 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 | 72.0506 |
nHD | 4 | BPOL | 39.1034 |
QED | 0.329 |
Synth | 4.102 |
Natural Product Likeliness | 1.477 |
NR-PPAR-gamma | 0.17 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.905 |
HIA | 0.025 |
CACO-2 | -6.057 |
MDCK | 0.0000248 |
BBB | 0.132 |
PPB | 0.78077 |
VDSS | 0.805 |
FU | 0.0752139 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.288 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.746 |
CYP2d6-inh | 0.571 |
CYP2d6-sub | 0.623 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.136 |
CL | 5.981 |
T12 | 0.142 |
hERG | 0.077 |
Ames | 0.702 |
ROA | 0.027 |
SkinSen | 0.016 |
Carcinogencity | 0.93 |
EI | 0.009 |
Respiratory | 0.143 |
NR-Aromatase | 0.38 |
Antiviral | Yes |
Prediction | 0.863462 |