Chemoinformaics analysis of CLERODENDRIN B
Molecular Weight | 608.681 | nRot | 8 |
Heavy Atom Molecular Weight | 564.329 | nRig | 27 |
Exact Molecular Weight | 608.283 | nRing | 5 |
Solubility: LogS | -3.795 | nHRing | 3 |
Solubility: LogP | 2.045 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 90.7329 |
nHD | 1 | BPOL | 59.7651 |
QED | 0.244 |
Synth | 6.257 |
Natural Product Likeliness | 3.084 |
NR-PPAR-gamma | 0.728 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.874 |
HIA | 0.54 |
CACO-2 | -5.222 |
MDCK | 0.0000953 |
BBB | 0.605 |
PPB | 0.254714 |
VDSS | 1.133 |
FU | 0.560286 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.503 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.59 |
CL | 3.763 |
T12 | 0.11 |
hERG | 0.076 |
Ames | 0.036 |
ROA | 0.892 |
SkinSen | 0.025 |
Carcinogencity | 0.944 |
EI | 0.01 |
Respiratory | 0.036 |
NR-Aromatase | 0.311 |
Antiviral | Yes |
Prediction | 0.747836 |