Chemoinformaics analysis of n-[1-[(13e)-10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
Molecular Weight | 631.818 | nRot | 10 |
Heavy Atom Molecular Weight | 582.426 | nRig | 31 |
Exact Molecular Weight | 631.373 | nRing | 5 |
Solubility: LogS | -4.143 | nHRing | 3 |
Solubility: LogP | 4.335 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 102.303 |
nHD | 3 | BPOL | 59.4951 |
QED | 0.415 |
Synth | 5.86 |
Natural Product Likeliness | 0.779 |
NR-PPAR-gamma | 0.059 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.007 |
HIA | 0.03 |
CACO-2 | -5.386 |
MDCK | 0.00000901 |
BBB | 0.109 |
PPB | 0.949773 |
VDSS | 1.158 |
FU | 0.0118114 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.641 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.934 |
CYP2c9-sub | 0.492 |
CYP2d6-inh | 0.226 |
CYP2d6-sub | 0.761 |
CYP3a4-inh | 0.963 |
CYP3a4-sub | 0.915 |
CL | 6.019 |
T12 | 0.7 |
hERG | 0.584 |
Ames | 0.026 |
ROA | 0.77 |
SkinSen | 0.028 |
Carcinogencity | 0.057 |
EI | 0.004 |
Respiratory | 0.098 |
NR-Aromatase | 0.08 |
Antiviral | Yes |
Prediction | 0.91491 |