Chemoinformaics analysis of (2S)-2-(DIMETHYLAMINO)-N-[(2S,3S)-1-[(13S,16Z)-19-METHOXY-8,14-DIOXO-2-OXA-6,9,15-TRIAZATETRACYCLO[16.3.1.03,7.09,13]DOCOSA-1(22),16,18,20-TETRAEN-6-YL]-3-METHYL-1-OXOPENTAN-2-YL]-3-PHENYLPROPANAMIDE
Molecular Weight | 645.801 | nRot | 9 |
Heavy Atom Molecular Weight | 598.425 | nRig | 1 |
Exact Molecular Weight | 645.353 | nRing | 5 |
Solubility: LogS | -3.047 | nHRing | 3 |
Solubility: LogP | 3.594 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 101.771 |
nHD | 2 | BPOL | 60.3647 |
QED | 0.389 |
Synth | 1.901 |
Natural Product Likeliness | 1.261 |
NR-PPAR-gamma | 0.26 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.551 |
MDCK | 0.0000186 |
BBB | 0.993 |
PPB | 0.559544 |
VDSS | 2.03 |
FU | 0.276003 |
CYP1A2-inh | 0.82 |
CYP1A2-sub | 0.498 |
CYP2c19-inh | 0.338 |
CYP2c19-sub | 0.249 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.092 |
CL | 5.049 |
T12 | 0.456 |
hERG | 0.206 |
Ames | 0.11 |
ROA | 0.035 |
SkinSen | 0.966 |
Carcinogencity | 0.401 |
EI | 0.98 |
Respiratory | 0.963 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.952582 |