Chemoinformaics analysis of (9S,28S)-4,16,17,21,22-PENTAMETHOXY-10,27-DIMETHYL-2,19-DIOXA-10,27-DIAZAHEPTACYCLO[28.2.2.13,7.120,24.09,14.013,18.028,35]HEXATRIACONTA-1(32),3,5,7(36),13(18),14,16,20,22,24(35),30,33-DODECAEN-23-OL
Molecular Weight | 668.787 | nRot | 5 |
Heavy Atom Molecular Weight | 624.435 | nRig | 6 |
Exact Molecular Weight | 668.31 | nRing | 8 |
Solubility: LogS | -3.557 | nHRing | 4 |
Solubility: LogP | 3.599 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 103.085 |
nHD | 1 | BPOL | 59.7131 |
QED | 0.485 |
Synth | 2.906 |
Natural Product Likeliness | 2.174 |
NR-PPAR-gamma | 0.339 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.777 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.497 |
MDCK | 0.0000265 |
BBB | 0.956 |
PPB | 0.885092 |
VDSS | 0.66 |
FU | 0.202736 |
CYP1A2-inh | 0.747 |
CYP1A2-sub | 0.461 |
CYP2c19-inh | 0.445 |
CYP2c19-sub | 0.82 |
CYP2c9-inh | 0.222 |
CYP2c9-sub | 0.484 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.252 |
CYP3a4-sub | 0.2 |
CL | 10.311 |
T12 | 0.657 |
hERG | 0.022 |
Ames | 0.009 |
ROA | 0.029 |
SkinSen | 0.926 |
Carcinogencity | 0.394 |
EI | 0.92 |
Respiratory | 0.152 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.90428 |