Chemoinformaics analysis of 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 13 |
Exact Molecular Weight | 204.188 | nRing | 3 |
Solubility: LogS | -6.001 | nHRing | 0 |
Solubility: LogP | 5.508 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.513 |
Synth | 4.161 |
Natural Product Likeliness | 3.144 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.501 |
MDCK | 0.0000115 |
BBB | 0.508 |
PPB | 0.972091 |
VDSS | 3.699 |
FU | 0.0392139 |
CYP1A2-inh | 0.276 |
CYP1A2-sub | 0.584 |
CYP2c19-inh | 0.324 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.382 |
CYP2c9-sub | 0.568 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.687 |
CYP3a4-inh | 0.231 |
CYP3a4-sub | 0.292 |
CL | 16.818 |
T12 | 0.041 |
hERG | 0.017 |
Ames | 0.01 |
ROA | 0.383 |
SkinSen | 0.249 |
Carcinogencity | 0.047 |
EI | 0.527 |
Respiratory | 0.621 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.914264 |