Chemoinformaics analysis of 2,4,5-TRIMETHOXYBENZALDEHYDE


Molecular Weight 196.202 nRot 4
Heavy Atom Molecular Weight 184.106 nRig 7
Exact Molecular Weight 196.074 nRing 1
Solubility: LogS -2.243 nHRing 0
Solubility: LogP 1.468 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 4 APOL 27.9095
nHD 0 BPOL 18.1145
QED 0.685
Synth 1.801
Natural Product Likeliness 0.248
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.031
HIA 0.007
CACO-2 -4.535
MDCK 0.0000172
BBB 0.988
PPB 0.653547
VDSS 0.966
FU 0.217323
CYP1A2-inh 0.748
CYP1A2-sub 0.949
CYP2c19-inh 0.127
CYP2c19-sub 0.901
CYP2c9-inh 0.019
CYP2c9-sub 0.815
CYP2d6-inh 0.006
CYP2d6-sub 0.888
CYP3a4-inh 0.021
CYP3a4-sub 0.347
CL 8.639
T12 0.818
hERG 0.04
Ames 0.204
ROA 0.098
SkinSen 0.22
Carcinogencity 0.038
EI 0.963
Respiratory 0.864
NR-Aromatase 0.42
Antiviral No
Prediction 0.862897