Chemoinformaics analysis of (1S)-6,7-DIMETHOXY-1-[[4-METHOXY-3-[4-[[(6S)-4-METHOXY-7-METHYL-8,9-DIHYDRO-6H-[1,3]DIOXOLO[4,5-F]ISOQUINOLIN-6-YL]METHYL]PHENOXY]PHENYL]METHYL]-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-5-OL
Molecular Weight | 668.787 | nRot | 10 |
Heavy Atom Molecular Weight | 624.435 | nRig | 3 |
Exact Molecular Weight | 668.31 | nRing | 7 |
Solubility: LogS | -2.78 | nHRing | 3 |
Solubility: LogP | 3.042 | No. of Aliphatic Rings | 3 |
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 | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | 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 | 0.322 |
Synth | 2.859 |
Natural Product Likeliness | 2.289 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.03 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.581 |
MDCK | 0.0000236 |
BBB | 0.994 |
PPB | 0.568046 |
VDSS | 1.404 |
FU | 0.226734 |
CYP1A2-inh | 0.547 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.15 |
CYP2c19-sub | 0.752 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.826 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.204 |
CL | 4.907 |
T12 | 0.639 |
hERG | 0.044 |
Ames | 0.867 |
ROA | 0.893 |
SkinSen | 0.985 |
Carcinogencity | 0.655 |
EI | 0.988 |
Respiratory | 0.962 |
NR-Aromatase | 0.522 |
Antiviral | Yes |
Prediction | 0.856821 |