Chemoinformaics analysis of 2-Hydroxy-4-methoxybenzaldehyde


Molecular Weight 152.149 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 7
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -1.855 nHRing 0
Solubility: LogP 1.798 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 1.951
Natural Product Likeliness 0.618
NR-PPAR-gamma 0.201
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.014
HIA 0.01
CACO-2 -4.465
MDCK 0.0000109
BBB 0.721
PPB 0.816249
VDSS 0.969
FU 0.141192
CYP1A2-inh 0.909
CYP1A2-sub 0.837
CYP2c19-inh 0.278
CYP2c19-sub 0.382
CYP2c9-inh 0.077
CYP2c9-sub 0.918
CYP2d6-inh 0.072
CYP2d6-sub 0.859
CYP3a4-inh 0.078
CYP3a4-sub 0.239
CL 9.643
T12 0.781
hERG 0.022
Ames 0.432
ROA 0.054
SkinSen 0.477
Carcinogencity 0.257
EI 0.992
Respiratory 0.945
NR-Aromatase 0.02
Antiviral No
Prediction 0.856744