Chemoinformaics analysis of ACUTISSIMIN C
Molecular Weight | 904.695 | nRot | 3 |
Heavy Atom Molecular Weight | 872.439 | nRig | 54 |
Exact Molecular Weight | 904.133 | nRing | 10 |
Solubility: LogS | -4.184 | nHRing | 5 |
Solubility: LogP | 1.21 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 5 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 23 | No. of Arom Bond | 30 |
nHA | 23 | APOL | 109.923 |
nHD | 16 | BPOL | 41.6506 |
QED | 0.069 |
Synth | 7.172 |
Natural Product Likeliness | 1.672 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.219 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.146 |
MDCK | 0.00000256 |
BBB | 0 |
PPB | 0.914741 |
VDSS | 0.336 |
FU | 0.283161 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.028 |
CL | 6.36 |
T12 | 0.751 |
hERG | 0.004 |
Ames | 0.1 |
ROA | 0.007 |
SkinSen | 0.922 |
Carcinogencity | 0.004 |
EI | 0.895 |
Respiratory | 0 |
NR-Aromatase | 0.3 |
Antiviral | Yes |
Prediction | 0.703042 |