Chemoinformaics analysis of 4- methoxybenzaldehyde (2H4MB)


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -2 nHRing 0
Solubility: LogP 1.623 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 0 BPOL 10.6297
QED 0.576
Synth 1.489
Natural Product Likeliness 0.082
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.009
CACO-2 -4.387
MDCK 0.0000148
BBB 0.988
PPB 0.796078
VDSS 1.034
FU 0.137117
CYP1A2-inh 0.955
CYP1A2-sub 0.789
CYP2c19-inh 0.472
CYP2c19-sub 0.612
CYP2c9-inh 0.055
CYP2c9-sub 0.851
CYP2d6-inh 0.031
CYP2d6-sub 0.842
CYP3a4-inh 0.04
CYP3a4-sub 0.341
CL 7.639
T12 0.67
hERG 0.119
Ames 0.075
ROA 0.03
SkinSen 0.513
Carcinogencity 0.544
EI 0.995
Respiratory 0.937
NR-Aromatase 0.007
Antiviral No
Prediction 0.891946