Chemoinformaics analysis of (8S,21S)-16,26-DIMETHOXY-7,22-DIMETHYL-29,31-DIOXA-7,22-DIAZAOCTACYCLO[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]HEXATRIACONTA-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-DODECAEN-13-OL
Molecular Weight | 576.693 | nRot | 2 |
Heavy Atom Molecular Weight | 540.405 | nRig | 43 |
Exact Molecular Weight | 576.262 | nRing | 8 |
Solubility: LogS | -5.324 | nHRing | 4 |
Solubility: LogP | 6.608 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 5 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 90.3345 |
nHD | 1 | BPOL | 46.4795 |
QED | 0.247 |
Synth | 5.829 |
Natural Product Likeliness | 1.477 |
NR-PPAR-gamma | 0.048 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.017 |
HIA | 0.005 |
CACO-2 | -5.742 |
MDCK | 0.0000191 |
BBB | 0.559 |
PPB | 0.910255 |
VDSS | 1.417 |
FU | 0.0639482 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.594 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.96 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.951 |
CL | 8.816 |
T12 | 0.14 |
hERG | 0.967 |
Ames | 0.131 |
ROA | 0.153 |
SkinSen | 0.651 |
Carcinogencity | 0.044 |
EI | 0.004 |
Respiratory | 0.467 |
NR-Aromatase | 0.518 |
Antiviral | Yes |
Prediction | 0.766435 |