Chemoinformaics analysis of (6S)-6-[[2-[[(6AS)-1,2,3,10-TETRAMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-9-YL]OXY]-4,5-DIMETHOXYPHENYL]METHYL]-4-METHOXY-7-METHYL-8,9-DIHYDRO-6H-[1,3]DIOXOLO[4,5-F]ISOQUINOLINE
Molecular Weight | 740.85 | nRot | 11 |
Heavy Atom Molecular Weight | 692.466 | nRig | 1 |
Exact Molecular Weight | 740.331 | nRing | 8 |
Solubility: LogS | -2.31 | nHRing | 3 |
Solubility: LogP | 3.155 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 112.366 |
nHD | 0 | BPOL | 68.9339 |
QED | 0.446 |
Synth | 2.2 |
Natural Product Likeliness | 2.199 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.162 |
HIA | 0.004 |
CACO-2 | -4.201 |
MDCK | 0.0000271 |
BBB | 0.935 |
PPB | 0.895581 |
VDSS | 1.148 |
FU | 0.152004 |
CYP1A2-inh | 0.84 |
CYP1A2-sub | 0.367 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.115 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.109 |
CL | 8.692 |
T12 | 0.775 |
hERG | 0.028 |
Ames | 0.013 |
ROA | 0.054 |
SkinSen | 0.95 |
Carcinogencity | 0.151 |
EI | 0.986 |
Respiratory | 0.21 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.986771 |