Chemoinformaics analysis of 2,5-bis(1,1-dimethyletyl)


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 6
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -4.664 nHRing 0
Solubility: LogP 4.916 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 38.8514
nHD 1 BPOL 22.0706
QED 0.68
Synth 2.173
Natural Product Likeliness 0.007
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.612
Pgp-sub 0.007
HIA 0.717
CACO-2 -5.041
MDCK 0.0000109
BBB 0.314
PPB 0.98429
VDSS 4.735
FU 0.0483543
CYP1A2-inh 0.937
CYP1A2-sub 0.931
CYP2c19-inh 0.787
CYP2c19-sub 0.766
CYP2c9-inh 0.685
CYP2c9-sub 0.877
CYP2d6-inh 0.887
CYP2d6-sub 0.862
CYP3a4-inh 0.484
CYP3a4-sub 0.67
CL 6.094
T12 0.265
hERG 0.015
Ames 0.009
ROA 0.123
SkinSen 0.699
Carcinogencity 0.033
EI 0.986
Respiratory 0.708
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.777731