Chemoinformaics analysis of Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-
Molecular Weight | 180.291 | nRot | 2 |
Heavy Atom Molecular Weight | 160.131 | nRig | 8 |
Exact Molecular Weight | 180.151 | nRing | 3 |
Solubility: LogS | -3.939 | nHRing | 0 |
Solubility: LogP | 3.585 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 34.1779 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.593 |
Synth | 4.794 |
Natural Product Likeliness | 2.307 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.399 |
MDCK | 0.0000184 |
BBB | 0.734 |
PPB | 0.83892 |
VDSS | 1.342 |
FU | 0.120953 |
CYP1A2-inh | 0.132 |
CYP1A2-sub | 0.566 |
CYP2c19-inh | 0.199 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.258 |
CYP2c9-sub | 0.225 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.621 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.358 |
CL | 10.04 |
T12 | 0.084 |
hERG | 0.006 |
Ames | 0.007 |
ROA | 0.058 |
SkinSen | 0.046 |
Carcinogencity | 0.038 |
EI | 0.618 |
Respiratory | 0.833 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.603434 |