Chemoinformaics analysis of (2Z,10E)-10-HYDROXY-8-METHOXY-17-METHYL-16,18-DIOXA-12-AZATETRACYCLO[12.7.0.04,9.015,19]HENICOSA-1(14),2,7,10,15(19),20-HEXAEN-6-ONE
Molecular Weight | 355.39 | nRot | 1 |
Heavy Atom Molecular Weight | 334.222 | nRig | 2 |
Exact Molecular Weight | 355.142 | nRing | 4 |
Solubility: LogS | -3.227 | nHRing | 2 |
Solubility: LogP | 3.774 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 52.5127 |
nHD | 2 | BPOL | 27.7133 |
QED | 0.313 |
Synth | 2.305 |
Natural Product Likeliness | 2.024 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.438 |
MDCK | 0.0000264 |
BBB | 0.997 |
PPB | 0.906655 |
VDSS | 1.089 |
FU | 0.0949563 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.693 |
CYP2c19-inh | 0.599 |
CYP2c19-sub | 0.805 |
CYP2c9-inh | 0.307 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.524 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.144 |
CL | 3.414 |
T12 | 0.535 |
hERG | 0.025 |
Ames | 0.254 |
ROA | 0.805 |
SkinSen | 0.969 |
Carcinogencity | 0.718 |
EI | 0.983 |
Respiratory | 0.963 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.53016 |