Chemoinformaics analysis of Cryptomerone
Molecular Weight | 252.354 | nRot | 5 |
Heavy Atom Molecular Weight | 228.162 | nRig | 6 |
Exact Molecular Weight | 252.173 | nRing | 1 |
Solubility: LogS | -2.479 | nHRing | 0 |
Solubility: LogP | 2.88 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 43.459 |
nHD | 2 | BPOL | 24.945 |
QED | 0.703 |
Synth | 3.062 |
Natural Product Likeliness | 1.526 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.532 |
MDCK | 0.0000175 |
BBB | 0.114 |
PPB | 0.952497 |
VDSS | 2.756 |
FU | 0.0613986 |
CYP1A2-inh | 0.663 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.297 |
CYP2c19-sub | 0.401 |
CYP2c9-inh | 0.363 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.582 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.292 |
CL | 13.536 |
T12 | 0.771 |
hERG | 0.015 |
Ames | 0.118 |
ROA | 0.172 |
SkinSen | 0.861 |
Carcinogencity | 0.111 |
EI | 0.939 |
Respiratory | 0.328 |
NR-Aromatase | 0.485 |
Antiviral | Yes |
Prediction | 0.890402 |