Chemoinformaics analysis of (1S,13S,14Z,19S,21S)-14-(2-HYDROXYETHYLIDENE)-16-OXIDO-8-AZA-16-AZONIAHEXACYCLO[11.5.2.11,8.02,7.016,19.012,21]HENICOSA-2,4,6,11-TETRAEN-9-ONE
Molecular Weight | 350.418 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 7 |
Exact Molecular Weight | 350.163 | nRing | 6 |
Solubility: LogS | -1.58 | nHRing | 4 |
Solubility: LogP | 1.786 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 54.3454 |
nHD | 1 | BPOL | 26.6566 |
QED | 0.712 |
Synth | 1.227 |
Natural Product Likeliness | 0.139 |
NR-PPAR-gamma | 0.684 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.855 |
MDCK | 0.0000331 |
BBB | 0.356 |
PPB | 0.845428 |
VDSS | 0.174 |
FU | 0.0915939 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.822 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.104 |
CL | 6.589 |
T12 | 0.841 |
hERG | 0.035 |
Ames | 0.011 |
ROA | 0.059 |
SkinSen | 0.324 |
Carcinogencity | 0.137 |
EI | 0.983 |
Respiratory | 0.04 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.580223 |