Chemoinformaics analysis of 4-Hydroxybenzaldehyde


Molecular Weight 122.123 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 17
Exact Molecular Weight 122.037 nRing 1
Solubility: LogS -5.008 nHRing 0
Solubility: LogP 4.751 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 17.2948
nHD 1 BPOL 6.88724
QED 0.698
Synth 4.337
Natural Product Likeliness 3.112
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.655
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.733
MDCK 0.00000877
BBB 0.192
PPB 0.961743
VDSS 2.292
FU 0.0245369
CYP1A2-inh 0.181
CYP1A2-sub 0.769
CYP2c19-inh 0.219
CYP2c19-sub 0.938
CYP2c9-inh 0.194
CYP2c9-sub 0.257
CYP2d6-inh 0.494
CYP2d6-sub 0.669
CYP3a4-inh 0.48
CYP3a4-sub 0.684
CL 11.832
T12 0.224
hERG 0.013
Ames 0.028
ROA 0.086
SkinSen 0.583
Carcinogencity 0.085
EI 0.101
Respiratory 0.958
NR-Aromatase 0.148
Antiviral No
Prediction 0.868446