Chemoinformaics analysis of 2-(4-Tert-butylphenyl)acetaldehyde


Molecular Weight 176.259 nRot 2
Heavy Atom Molecular Weight 160.131 nRig 7
Exact Molecular Weight 176.12 nRing 1
Solubility: LogS -3.593 nHRing 0
Solubility: LogP 3.055 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 31.5107
nHD 0 BPOL 16.9193
QED 0.633
Synth 1.969
Natural Product Likeliness 0.093
NR-PPAR-gamma 0.041
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.546
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.509
MDCK 0.0000202
BBB 0.805
PPB 0.551693
VDSS 2.71
FU 0.375203
CYP1A2-inh 0.875
CYP1A2-sub 0.895
CYP2c19-inh 0.78
CYP2c19-sub 0.703
CYP2c9-inh 0.388
CYP2c9-sub 0.677
CYP2d6-inh 0.81
CYP2d6-sub 0.753
CYP3a4-inh 0.122
CYP3a4-sub 0.584
CL 6.17
T12 0.306
hERG 0.088
Ames 0.023
ROA 0.02
SkinSen 0.957
Carcinogencity 0.351
EI 0.989
Respiratory 0.637
NR-Aromatase 0.015
Antiviral No
Prediction 0.725794