Chemoinformaics analysis of Neochrome
Molecular Weight | 586.857 | nRot | 8 |
Heavy Atom Molecular Weight | 532.425 | nRig | 25 |
Exact Molecular Weight | 586.402 | nRing | 3 |
Solubility: LogS | -5.65 | nHRing | 1 |
Solubility: LogP | 6.812 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 104.345 |
nHD | 3 | BPOL | 55.9092 |
QED | 0.152 |
Synth | 5.771 |
Natural Product Likeliness | 2.232 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.971 |
HIA | 0.116 |
CACO-2 | -4.958 |
MDCK | 0.0000188 |
BBB | 0.555 |
PPB | 0.980106 |
VDSS | 3.019 |
FU | 0.0367455 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.155 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.927 |
CL | 0.752 |
T12 | 0.129 |
hERG | 0.345 |
Ames | 0.723 |
ROA | 0.229 |
SkinSen | 0.971 |
Carcinogencity | 0.053 |
EI | 0.022 |
Respiratory | 0.856 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.724843 |