Chemoinformaics analysis of Oryzalexin-D
Molecular Weight | 304.474 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 304.24 | nRing | 3 |
Solubility: LogS | -3.77 | nHRing | 0 |
Solubility: LogP | 3.489 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 56.3414 |
nHD | 2 | BPOL | 32.1026 |
QED | 0.717 |
Synth | 4.586 |
Natural Product Likeliness | 3.618 |
NR-PPAR-gamma | 0.491 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.195 |
Pgp-sub | 0.012 |
HIA | 0.02 |
CACO-2 | -4.634 |
MDCK | 0.0000241 |
BBB | 0.986 |
PPB | 0.812465 |
VDSS | 1.786 |
FU | 0.15867 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.246 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.77 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.231 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.332 |
CL | 6.078 |
T12 | 0.065 |
hERG | 0.005 |
Ames | 0.013 |
ROA | 0.171 |
SkinSen | 0.027 |
Carcinogencity | 0.066 |
EI | 0.198 |
Respiratory | 0.962 |
NR-Aromatase | 0.229 |
Antiviral | No |
Prediction | 0.530884 |