Chemoinformaics analysis of CINNAMYL RICINOLEATE
Molecular Weight | 414.63 | nRot | 18 |
Heavy Atom Molecular Weight | 372.294 | nRig | 9 |
Exact Molecular Weight | 414.313 | nRing | 1 |
Solubility: LogS | -6.244 | nHRing | 0 |
Solubility: LogP | 7.375 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 75.5013 |
nHD | 1 | BPOL | 44.7387 |
QED | 0.156 |
Synth | 2.918 |
Natural Product Likeliness | 1.181 |
NR-PPAR-gamma | 0.736 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.596 |
Pgp-sub | 0.974 |
HIA | 0.012 |
CACO-2 | -4.735 |
MDCK | 0.0000238 |
BBB | 0.205 |
PPB | 0.983857 |
VDSS | 1.248 |
FU | 0.00769985 |
CYP1A2-inh | 0.758 |
CYP1A2-sub | 0.18 |
CYP2c19-inh | 0.5 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.37 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.169 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.681 |
CYP3a4-sub | 0.116 |
CL | 9.693 |
T12 | 0.347 |
hERG | 0.442 |
Ames | 0.005 |
ROA | 0.008 |
SkinSen | 0.985 |
Carcinogencity | 0.199 |
EI | 0.342 |
Respiratory | 0.817 |
NR-Aromatase | 0.226 |
Antiviral | Yes |
Prediction | 0.615956 |