Chemoinformaics analysis of 2,4-bis (1,1-dimethylethyl)


Molecular Weight 368.666 nRot 5
Heavy Atom Molecular Weight 332.378 nRig 6
Exact Molecular Weight 368.22 nRing 1
Solubility: LogS -6.934 nHRing 0
Solubility: LogP 5.955 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 69.2005
nHD 1 BPOL 70.4675
QED 0.653
Synth 2.655
Natural Product Likeliness 0.105
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.033
Pgp-sub 0.005
HIA 0.921
CACO-2 -4.988
MDCK 0.0000104
BBB 0.011
PPB 1.03149
VDSS 5.669
FU 0.00620871
CYP1A2-inh 0.69
CYP1A2-sub 0.961
CYP2c19-inh 0.833
CYP2c19-sub 0.924
CYP2c9-inh 0.696
CYP2c9-sub 0.918
CYP2d6-inh 0.356
CYP2d6-sub 0.922
CYP3a4-inh 0.706
CYP3a4-sub 0.558
CL 3.804
T12 0.768
hERG 0.014
Ames 0.023
ROA 0.042
SkinSen 0.04
Carcinogencity 0.021
EI 0.987
Respiratory 0.461
NR-Aromatase 0.374
Antiviral Yes
Prediction 0.651605