Chemoinformaics analysis of (12S)-18,19-DIMETHOXY-13-METHYL-5,7-DIOXA-13-AZAPENTACYCLO[10.7.1.02,10.04,8.016,20]ICOSA-1(20),2,4(8),9,16,18-HEXAENE
Molecular Weight | 339.391 | nRot | 2 |
Heavy Atom Molecular Weight | 318.223 | nRig | 24 |
Exact Molecular Weight | 339.147 | nRing | 5 |
Solubility: LogS | -3.014 | nHRing | 2 |
Solubility: LogP | 3.054 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 51.7107 |
nHD | 0 | BPOL | 29.7213 |
QED | 0.84 |
Synth | 3.097 |
Natural Product Likeliness | 1.385 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.187 |
Pgp-sub | 0.822 |
HIA | 0.002 |
CACO-2 | -4.832 |
MDCK | 0.0000344 |
BBB | 0.977 |
PPB | 0.882851 |
VDSS | 1.947 |
FU | 0.0637053 |
CYP1A2-inh | 0.649 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.278 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.801 |
CYP2d6-inh | 0.667 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.681 |
CYP3a4-sub | 0.922 |
CL | 13.457 |
T12 | 0.254 |
hERG | 0.709 |
Ames | 0.405 |
ROA | 0.589 |
SkinSen | 0.142 |
Carcinogencity | 0.618 |
EI | 0.008 |
Respiratory | 0.922 |
NR-Aromatase | 0.14 |
Antiviral | Yes |
Prediction | 0.775802 |