Chemoinformaics analysis of eremophila-1(10),7(11)-dien-2-alpha-ol
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -4.088 | nHRing | 0 |
Solubility: LogP | 3.397 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | 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 | 24 | 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 | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.615 |
Synth | 4.394 |
Natural Product Likeliness | 2.797 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.117 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.619 |
MDCK | 0.0000161 |
BBB | 0.896 |
PPB | 0.867554 |
VDSS | 1.749 |
FU | 0.0685219 |
CYP1A2-inh | 0.113 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.733 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.593 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.303 |
CL | 12.015 |
T12 | 0.083 |
hERG | 0.013 |
Ames | 0.012 |
ROA | 0.034 |
SkinSen | 0.079 |
Carcinogencity | 0.367 |
EI | 0.154 |
Respiratory | 0.127 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.909931 |