Chemoinformaics analysis of 2,2,4,6,6-Pentamethylheptane


Molecular Weight 170.34 nRot 2
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -6.306 nHRing 0
Solubility: LogP 5.977 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 0.572
Synth 2.448
Natural Product Likeliness -0.051
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.311
Pgp-sub 0.001
HIA 0.443
CACO-2 -4.504
MDCK 0.0000119
BBB 0.786
PPB 0.950459
VDSS 2.973
FU 0.078886
CYP1A2-inh 0.234
CYP1A2-sub 0.638
CYP2c19-inh 0.608
CYP2c19-sub 0.918
CYP2c9-inh 0.299
CYP2c9-sub 0.938
CYP2d6-inh 0.016
CYP2d6-sub 0.229
CYP3a4-inh 0.122
CYP3a4-sub 0.165
CL 9.107
T12 0.246
hERG 0.019
Ames 0.006
ROA 0.072
SkinSen 0.282
Carcinogencity 0.039
EI 0.973
Respiratory 0.254
NR-Aromatase 0.004
Antiviral No
Prediction 0.522212