Chemoinformaics analysis of 2,4,5-Trimethylbenzaldehyde


Molecular Weight 148.205 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -3.342 nHRing 0
Solubility: LogP 3.113 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 0.559
Synth 2.047
Natural Product Likeliness -0.297
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.034
HIA 0.004
CACO-2 -4.475
MDCK 0.00002
BBB 0.976
PPB 0.883313
VDSS 1.18
FU 0.098552
CYP1A2-inh 0.874
CYP1A2-sub 0.934
CYP2c19-inh 0.504
CYP2c19-sub 0.808
CYP2c9-inh 0.078
CYP2c9-sub 0.686
CYP2d6-inh 0.022
CYP2d6-sub 0.888
CYP3a4-inh 0.046
CYP3a4-sub 0.346
CL 5.406
T12 0.393
hERG 0.013
Ames 0.251
ROA 0.024
SkinSen 0.286
Carcinogencity 0.225
EI 0.997
Respiratory 0.93
NR-Aromatase 0.006
Antiviral No
Prediction 0.866744