Chemoinformaics analysis of 2-Methylbutyraldehyde


Molecular Weight 86.134 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 2
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -4.02 nHRing 0
Solubility: LogP 4.725 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 15.8199
nHD 0 BPOL 10.9001
QED 0.475
Synth 2.404
Natural Product Likeliness 0.614
NR-PPAR-gamma 0.975
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.349
Pgp-sub 0
HIA 0.023
CACO-2 -4.772
MDCK 0.0000234
BBB 0.719
PPB 0.971876
VDSS 0.702
FU 0.00728889
CYP1A2-inh 0.429
CYP1A2-sub 0.201
CYP2c19-inh 0.623
CYP2c19-sub 0.53
CYP2c9-inh 0.553
CYP2c9-sub 0.986
CYP2d6-inh 0.012
CYP2d6-sub 0.089
CYP3a4-inh 0.044
CYP3a4-sub 0.034
CL 3.938
T12 0.793
hERG 0.041
Ames 0.008
ROA 0.03
SkinSen 0.944
Carcinogencity 0.195
EI 0.982
Respiratory 0.904
NR-Aromatase 0.068
Antiviral No
Prediction 0.942376