Chemoinformaics analysis of (1aR,4S,7R,7aS,7bR)-1,1,4,7-Tetramethyl-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen-4-ol
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -4.088 | nHRing | 0 |
Solubility: LogP | 3.823 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
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 | 0.62 |
Synth | 4.529 |
Natural Product Likeliness | 3.037 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.474 |
MDCK | 0.0000178 |
BBB | 0.935 |
PPB | 0.887573 |
VDSS | 1.479 |
FU | 0.0862214 |
CYP1A2-inh | 0.133 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.123 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.204 |
CYP2c9-sub | 0.328 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.331 |
CYP3a4-inh | 0.422 |
CYP3a4-sub | 0.479 |
CL | 13.537 |
T12 | 0.051 |
hERG | 0.008 |
Ames | 0.005 |
ROA | 0.544 |
SkinSen | 0.033 |
Carcinogencity | 0.175 |
EI | 0.066 |
Respiratory | 0.913 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.876764 |