Chemoinformaics analysis of PHOTOCITRAL B
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 152.12 | nRing | 3 |
Solubility: LogS | -2.981 | nHRing | 0 |
Solubility: LogP | 2.338 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.527 |
Synth | 4.758 |
Natural Product Likeliness | 2.076 |
NR-PPAR-gamma | 0.644 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.519 |
MDCK | 0.0000222 |
BBB | 0.686 |
PPB | 0.500972 |
VDSS | 3.339 |
FU | 0.430747 |
CYP1A2-inh | 0.098 |
CYP1A2-sub | 0.637 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.51 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.711 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.323 |
CL | 13.191 |
T12 | 0.257 |
hERG | 0.023 |
Ames | 0.103 |
ROA | 0.091 |
SkinSen | 0.94 |
Carcinogencity | 0.331 |
EI | 0.924 |
Respiratory | 0.754 |
NR-Aromatase | 0.042 |
Antiviral | No |
Prediction | 0.931852 |