Chemoinformaics analysis of Castasterone
Molecular Weight | 464.687 | nRot | 5 |
Heavy Atom Molecular Weight | 416.303 | nRig | 20 |
Exact Molecular Weight | 464.35 | nRing | 4 |
Solubility: LogS | -4.015 | nHRing | 0 |
Solubility: LogP | 2.628 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 82.7761 |
nHD | 4 | BPOL | 49.0219 |
QED | 0.821 |
Synth | 4.837 |
Natural Product Likeliness | 2.954 |
NR-PPAR-gamma | 0.602 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.874 |
Pgp-sub | 0.001 |
HIA | 0.053 |
CACO-2 | -4.888 |
MDCK | 0.0000236 |
BBB | 0.407 |
PPB | 0.938534 |
VDSS | 1.511 |
FU | 0.05915 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.54 |
CYP2c19-inh | 0.557 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.338 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.108 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.759 |
CYP3a4-sub | 0.708 |
CL | 11.278 |
T12 | 0.136 |
hERG | 0.055 |
Ames | 0.016 |
ROA | 0.96 |
SkinSen | 0.111 |
Carcinogencity | 0.939 |
EI | 0.01 |
Respiratory | 0.942 |
NR-Aromatase | 0.907 |
Antiviral | Yes |
Prediction | 0.717419 |