Chemoinformaics analysis of 3-Isopropylbenzaldehyde
Molecular Weight | 148.205 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 57 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -1.701 | nHRing | 0 |
Solubility: LogP | -0.106 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 25.5035 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.058 |
Synth | 7.202 |
Natural Product Likeliness | 2.144 |
NR-PPAR-gamma | 0.853 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.947 |
Pgp-sub | 0.02 |
HIA | 0.999 |
CACO-2 | -5.923 |
MDCK | 0.000294583 |
BBB | 0.077 |
PPB | 0.689221 |
VDSS | -0.379 |
FU | 0.123017 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.003 |
CL | -0.054 |
T12 | 0.01 |
hERG | 0.001 |
Ames | 0.078 |
ROA | 0.313 |
SkinSen | 0 |
Carcinogencity | 0.025 |
EI | 0.001 |
Respiratory | 0.015 |
NR-Aromatase | 0.669 |
Antiviral | No |
Prediction | 0.897744 |