Chemoinformaics analysis of 2-Methylbenzaldehyde


Molecular Weight 120.151 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 38
Exact Molecular Weight 120.058 nRing 1
Solubility: LogS -4.147 nHRing 0
Solubility: LogP 5.453 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 19.4963
nHD 0 BPOL 8.89366
QED 0.184
Synth 3.812
Natural Product Likeliness 0.702
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.333
HIA 0.002
CACO-2 -5.672
MDCK 0.0000407
BBB 0.4
PPB 0.894222
VDSS 1.136
FU 0.0381963
CYP1A2-inh 0.057
CYP1A2-sub 0.968
CYP2c19-inh 0.135
CYP2c19-sub 0.983
CYP2c9-inh 0.023
CYP2c9-sub 0.738
CYP2d6-inh 0.239
CYP2d6-sub 0.971
CYP3a4-inh 0.702
CYP3a4-sub 0.961
CL 11.988
T12 0.192
hERG 0.993
Ames 0.084
ROA 0.186
SkinSen 0.523
Carcinogencity 0.063
EI 0.004
Respiratory 0.555
NR-Aromatase 0.282
Antiviral No
Prediction 0.897946