Chemoinformaics analysis of 2,2-Dimethoxybutane


Molecular Weight 118.176 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 0
Exact Molecular Weight 118.099 nRing 0
Solubility: LogS -0.078 nHRing 0
Solubility: LogP 1.108 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 20.9591
nHD 0 BPOL 17.5169
QED 0.521
Synth 3.083
Natural Product Likeliness 0.16
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.143
MDCK 0.0000237
BBB 0.832
PPB 0.156347
VDSS 1.433
FU 0.739616
CYP1A2-inh 0.058
CYP1A2-sub 0.887
CYP2c19-inh 0.042
CYP2c19-sub 0.916
CYP2c9-inh 0.008
CYP2c9-sub 0.196
CYP2d6-inh 0.006
CYP2d6-sub 0.729
CYP3a4-inh 0.008
CYP3a4-sub 0.377
CL 8.903
T12 0.841
hERG 0.03
Ames 0.021
ROA 0.019
SkinSen 0.2
Carcinogencity 0.304
EI 0.971
Respiratory 0.016
NR-Aromatase 0.01
Antiviral No
Prediction 0.950356