Chemoinformaics analysis of 3,5,5-Trimethylhexanal


Molecular Weight 142.242 nRot 3
Heavy Atom Molecular Weight 124.098 nRig 8
Exact Molecular Weight 142.136 nRing 0
Solubility: LogS -2.632 nHRing 0
Solubility: LogP 1.169 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.8343
nHD 0 BPOL 18.9257
QED 0.571
Synth 1.946
Natural Product Likeliness 0.223
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.025
CACO-2 -4.516
MDCK 0.0000112
BBB 0.991
PPB 0.742835
VDSS 1.234
FU 0.260591
CYP1A2-inh 0.854
CYP1A2-sub 0.06
CYP2c19-inh 0.08
CYP2c19-sub 0.066
CYP2c9-inh 0.013
CYP2c9-sub 0.276
CYP2d6-inh 0.003
CYP2d6-sub 0.208
CYP3a4-inh 0.012
CYP3a4-sub 0.192
CL 3.978
T12 0.654
hERG 0.082
Ames 0.072
ROA 0.009
SkinSen 0.308
Carcinogencity 0.019
EI 0.996
Respiratory 0.982
NR-Aromatase 0.009
Antiviral No
Prediction 0.945942