Chemoinformaics analysis of 2-Methoxybenzaldehyde


Molecular Weight 136.15 nRot 2
Heavy Atom Molecular Weight 128.086 nRig 7
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -1.953 nHRing 0
Solubility: LogP 1.726 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 1.576
Natural Product Likeliness -0.172
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.013
HIA 0.009
CACO-2 -4.363
MDCK 0.0000249
BBB 0.984
PPB 0.745822
VDSS 0.997
FU 0.218897
CYP1A2-inh 0.915
CYP1A2-sub 0.89
CYP2c19-inh 0.406
CYP2c19-sub 0.809
CYP2c9-inh 0.057
CYP2c9-sub 0.814
CYP2d6-inh 0.008
CYP2d6-sub 0.79
CYP3a4-inh 0.024
CYP3a4-sub 0.288
CL 6.647
T12 0.795
hERG 0.061
Ames 0.152
ROA 0.022
SkinSen 0.411
Carcinogencity 0.631
EI 0.995
Respiratory 0.968
NR-Aromatase 0.013
Antiviral No
Prediction 0.886946