Chemoinformaics analysis of 3,5-DIHYDROXY-4-METHOXYBENZALDEHYDE


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.587 nHRing 0
Solubility: LogP 0.732 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 4 APOL 21.9023
nHD 2 BPOL 10.6297
QED 0.644
Synth 2.38
Natural Product Likeliness 1.215
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.032
HIA 0.014
CACO-2 -4.781
MDCK 0.0000112
BBB 0.112
PPB 0.774014
VDSS 0.596
FU 0.172941
CYP1A2-inh 0.834
CYP1A2-sub 0.759
CYP2c19-inh 0.036
CYP2c19-sub 0.065
CYP2c9-inh 0.04
CYP2c9-sub 0.659
CYP2d6-inh 0.023
CYP2d6-sub 0.247
CYP3a4-inh 0.16
CYP3a4-sub 0.121
CL 11.379
T12 0.893
hERG 0.021
Ames 0.102
ROA 0.045
SkinSen 0.791
Carcinogencity 0.029
EI 0.985
Respiratory 0.924
NR-Aromatase 0.013
Antiviral No
Prediction 0.844029