Chemoinformaics analysis of 2, 4, 5, 7 tetramethyloctane


Molecular Weight 170.34 nRot 4
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -6.25 nHRing 0
Solubility: LogP 5.761 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 37.3766
nHD 0 BPOL 26.0834
QED 0.583
Synth 3.161
Natural Product Likeliness 0.374
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.164
Pgp-sub 0
HIA 0.018
CACO-2 -4.335
MDCK 0.0000101
BBB 0.734
PPB 0.976774
VDSS 3.546
FU 0.0348559
CYP1A2-inh 0.468
CYP1A2-sub 0.848
CYP2c19-inh 0.474
CYP2c19-sub 0.939
CYP2c9-inh 0.464
CYP2c9-sub 0.846
CYP2d6-inh 0.014
CYP2d6-sub 0.36
CYP3a4-inh 0.356
CYP3a4-sub 0.305
CL 9.844
T12 0.203
hERG 0.026
Ames 0.007
ROA 0.066
SkinSen 0.261
Carcinogencity 0.041
EI 0.985
Respiratory 0.216
NR-Aromatase 0.004
Antiviral No
Prediction 0.528212