Chemoinformaics analysis of (1R,2R,9R,10S)-10-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
Molecular Weight | 234.343 | nRot | 2 |
Heavy Atom Molecular Weight | 212.167 | nRig | 17 |
Exact Molecular Weight | 234.173 | nRing | 3 |
Solubility: LogS | -0.793 | nHRing | 3 |
Solubility: LogP | 1.152 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 14 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.0514 |
nHD | 1 | BPOL | 25.2186 |
QED | 0.735 |
Synth | 4.812 |
Natural Product Likeliness | 1.539 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.151 |
HIA | 0.14 |
CACO-2 | -4.937 |
MDCK | 0.00000457 |
BBB | 0.932 |
PPB | 0.270219 |
VDSS | 1.454 |
FU | 0.786079 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.72 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.118 |
CYP2d6-sub | 0.471 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.48 |
CL | 7.352 |
T12 | 0.672 |
hERG | 0.034 |
Ames | 0.022 |
ROA | 0.767 |
SkinSen | 0.958 |
Carcinogencity | 0.671 |
EI | 0.19 |
Respiratory | 0.928 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.86923 |