Chemoinformaics analysis of (4ar,5ar,8as,13as,15as,15br)-5a-hydroxy-10-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Molecular Weight | 380.444 | nRot | 1 |
Heavy Atom Molecular Weight | 356.252 | nRig | 31 |
Exact Molecular Weight | 380.174 | nRing | 7 |
Solubility: LogS | -3.842 | nHRing | 5 |
Solubility: LogP | 1.556 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 58.151 |
nHD | 1 | BPOL | 31.837 |
QED | 0.747 |
Synth | 6.06 |
Natural Product Likeliness | 2.738 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.971 |
HIA | 0.022 |
CACO-2 | -4.681 |
MDCK | 0.0000145 |
BBB | 0.912 |
PPB | 0.399264 |
VDSS | 2.202 |
FU | 0.546048 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.536 |
CYP2c19-inh | 0.155 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.322 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.434 |
CYP3a4-inh | 0.59 |
CYP3a4-sub | 0.935 |
CL | 9.813 |
T12 | 0.256 |
hERG | 0.078 |
Ames | 0.077 |
ROA | 0.974 |
SkinSen | 0.19 |
Carcinogencity | 0.972 |
EI | 0.01 |
Respiratory | 0.925 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.677217 |