Chemoinformaics analysis of N-[(7S)-3-HYDROXY-1,2,10-TRIMETHOXY-9-OXO-6,7-DIHYDRO-5H-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
Molecular Weight | 385.416 | nRot | 4 |
Heavy Atom Molecular Weight | 362.232 | nRig | 19 |
Exact Molecular Weight | 385.153 | nRing | 3 |
Solubility: LogS | -2.517 | nHRing | 0 |
Solubility: LogP | 6.532 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 6 | No. of Arom Bond | 13 |
nHA | 6 | APOL | 56.3182 |
nHD | 2 | BPOL | 30.5878 |
QED | 0.177 |
Synth | 4.452 |
Natural Product Likeliness | 2.207 |
NR-PPAR-gamma | 0.315 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.592 |
Pgp-sub | 0.838 |
HIA | 0.064 |
CACO-2 | -4.813 |
MDCK | 0.000013 |
BBB | 0.045 |
PPB | 0.978051 |
VDSS | 1.966 |
FU | 0.0104274 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.152 |
CYP2c19-sub | 0.701 |
CYP2c9-inh | 0.724 |
CYP2c9-sub | 0.978 |
CYP2d6-inh | 0.428 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.614 |
CYP3a4-sub | 0.573 |
CL | 10.621 |
T12 | 0.077 |
hERG | 0.003 |
Ames | 0.01 |
ROA | 0.995 |
SkinSen | 0.183 |
Carcinogencity | 0.164 |
EI | 0.231 |
Respiratory | 0.715 |
NR-Aromatase | 0.542 |
Antiviral | Yes |
Prediction | 0.697428 |