Chemoinformaics analysis of methyl (1s,17r)-17-(1-hydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Molecular Weight | 354.45 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 24 |
Exact Molecular Weight | 354.194 | nRing | 6 |
Solubility: LogS | -2.956 | nHRing | 4 |
Solubility: LogP | 2.698 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | 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 | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 57.0126 |
nHD | 2 | BPOL | 30.9674 |
QED | 0.812 |
Synth | 5.181 |
Natural Product Likeliness | 1.68 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0.988 |
HIA | 0.032 |
CACO-2 | -5.397 |
MDCK | 0.00000899 |
BBB | 0.832 |
PPB | 0.64351 |
VDSS | 3.236 |
FU | 0.330551 |
CYP1A2-inh | 0.244 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.927 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.618 |
CYP3a4-sub | 0.777 |
CL | 10.908 |
T12 | 0.266 |
hERG | 0.471 |
Ames | 0.046 |
ROA | 0.952 |
SkinSen | 0.037 |
Carcinogencity | 0.727 |
EI | 0.014 |
Respiratory | 0.955 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.600188 |