Chemoinformaics analysis of 4-Hydroxy-2-methylbenzaldehyde


Molecular Weight 136.15 nRot 1
Heavy Atom Molecular Weight 128.086 nRig 30
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -4.066 nHRing 0
Solubility: LogP 3.26 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 20.2983
nHD 1 BPOL 8.89366
QED 0.219
Synth 6.482
Natural Product Likeliness 1.991
NR-PPAR-gamma 0.186
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.994
Pgp-sub 0.994
HIA 0.091
CACO-2 -5.09
MDCK 0.0000215
BBB 0.292
PPB 0.791879
VDSS 1.353
FU 0.297864
CYP1A2-inh 0.001
CYP1A2-sub 0.53
CYP2c19-inh 0.039
CYP2c19-sub 0.477
CYP2c9-inh 0.188
CYP2c9-sub 0.036
CYP2d6-inh 0.005
CYP2d6-sub 0.086
CYP3a4-inh 0.831
CYP3a4-sub 0.558
CL 7.072
T12 0.048
hERG 0.001
Ames 0.053
ROA 0.982
SkinSen 0.048
Carcinogencity 0.081
EI 0.572
Respiratory 0.986
NR-Aromatase 0.06
Antiviral No
Prediction 0.883946