Chemoinformaics analysis of ?-eudesmol Acetate
Molecular Weight | 264.409 | nRot | 2 |
Heavy Atom Molecular Weight | 236.185 | nRig | 12 |
Exact Molecular Weight | 264.209 | nRing | 2 |
Solubility: LogS | -3.669 | nHRing | 0 |
Solubility: LogP | 4.896 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 48.6642 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.536 |
Synth | 3.832 |
Natural Product Likeliness | 2.341 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.776 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.646 |
MDCK | 0.000018 |
BBB | 0.592 |
PPB | 0.958725 |
VDSS | 2.43 |
FU | 0.0371118 |
CYP1A2-inh | 0.127 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.238 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.223 |
CYP3a4-sub | 0.372 |
CL | 6.046 |
T12 | 0.164 |
hERG | 0.007 |
Ames | 0.003 |
ROA | 0.016 |
SkinSen | 0.155 |
Carcinogencity | 0.227 |
EI | 0.701 |
Respiratory | 0.945 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.760491 |