Chemoinformaics analysis of 3-Methoxybenzaldehyde


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -1.874 nHRing 0
Solubility: LogP 1.673 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 1.594
Natural Product Likeliness -0.252
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.012
CACO-2 -4.395
MDCK 0.0000183
BBB 0.991
PPB 0.806182
VDSS 1.046
FU 0.130562
CYP1A2-inh 0.951
CYP1A2-sub 0.821
CYP2c19-inh 0.428
CYP2c19-sub 0.644
CYP2c9-inh 0.059
CYP2c9-sub 0.823
CYP2d6-inh 0.021
CYP2d6-sub 0.81
CYP3a4-inh 0.043
CYP3a4-sub 0.254
CL 7.999
T12 0.756
hERG 0.083
Ames 0.032
ROA 0.014
SkinSen 0.483
Carcinogencity 0.052
EI 0.995
Respiratory 0.876
NR-Aromatase 0.007
Antiviral No
Prediction 0.890946