Chemoinformaics analysis of delta-9,10-Eremophilen-11-ol
Molecular Weight | 222.372 | nRot | 2 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -4.017 | nHRing | 0 |
Solubility: LogP | 3.908 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.705 |
Synth | 4.108 |
Natural Product Likeliness | 2.342 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.522 |
MDCK | 0.0000167 |
BBB | 0.98 |
PPB | 0.793916 |
VDSS | 0.986 |
FU | 0.218483 |
CYP1A2-inh | 0.286 |
CYP1A2-sub | 0.677 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.768 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.282 |
CL | 10.674 |
T12 | 0.249 |
hERG | 0.015 |
Ames | 0.051 |
ROA | 0.029 |
SkinSen | 0.881 |
Carcinogencity | 0.099 |
EI | 0.955 |
Respiratory | 0.958 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.903058 |