Chemoinformaics analysis of 4-HYDROXY-3-METHOXYBENZALDEHYDE


Molecular Weight 152.149 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -1.516 nHRing 0
Solubility: LogP 1.096 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 21.1003
nHD 1 BPOL 10.6297
QED 0.648
Synth 1.822
Natural Product Likeliness 0.854
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.082
HIA 0.012
CACO-2 -4.484
MDCK 0.0000137
BBB 0.745
PPB 0.790003
VDSS 0.805
FU 0.181897
CYP1A2-inh 0.84
CYP1A2-sub 0.731
CYP2c19-inh 0.081
CYP2c19-sub 0.217
CYP2c9-inh 0.032
CYP2c9-sub 0.775
CYP2d6-inh 0.019
CYP2d6-sub 0.553
CYP3a4-inh 0.045
CYP3a4-sub 0.231
CL 9.655
T12 0.885
hERG 0.035
Ames 0.067
ROA 0.031
SkinSen 0.26
Carcinogencity 0.119
EI 0.993
Respiratory 0.964
NR-Aromatase 0.019
Antiviral No
Prediction 0.855744