Chemoinformaics analysis of (1ar,4ar,7ar,7br)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1ah-cyclopropa[e]azulene
Molecular Weight | 202.341 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 14 |
Exact Molecular Weight | 202.172 | nRing | 3 |
Solubility: LogS | -5.781 | nHRing | 0 |
Solubility: LogP | 5.608 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 37 | 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 | 22 | 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 | 39.7194 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.517 |
Synth | 4.273 |
Natural Product Likeliness | 3.266 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.521 |
MDCK | 0.00002 |
BBB | 0.038 |
PPB | 0.922153 |
VDSS | 1.852 |
FU | 0.0580418 |
CYP1A2-inh | 0.67 |
CYP1A2-sub | 0.462 |
CYP2c19-inh | 0.399 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.413 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.685 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.355 |
CL | 10.459 |
T12 | 0.354 |
hERG | 0.01 |
Ames | 0.002 |
ROA | 0.034 |
SkinSen | 0.043 |
Carcinogencity | 0.014 |
EI | 0.958 |
Respiratory | 0.064 |
NR-Aromatase | 0.258 |
Antiviral | Yes |
Prediction | 0.862764 |