Chemoinformaics analysis of 3-Methylbenzaldehyde


Molecular Weight 120.151 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 120.058 nRing 1
Solubility: LogS -2.127 nHRing 0
Solubility: LogP 1.252 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 0.492
Synth 2.227
Natural Product Likeliness 1.086
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.05
CACO-2 -5.858
MDCK 0.00000436
BBB 0.049
PPB 0.719971
VDSS 0.452
FU 0.255346
CYP1A2-inh 0.062
CYP1A2-sub 0.074
CYP2c19-inh 0.032
CYP2c19-sub 0.042
CYP2c9-inh 0.257
CYP2c9-sub 0.157
CYP2d6-inh 0.041
CYP2d6-sub 0.133
CYP3a4-inh 0.075
CYP3a4-sub 0.02
CL 9.109
T12 0.939
hERG 0.024
Ames 0.097
ROA 0.028
SkinSen 0.555
Carcinogencity 0.034
EI 0.873
Respiratory 0.772
NR-Aromatase 0.004
Antiviral No
Prediction 0.899946