Chemoinformaics analysis of 1,1-Diethoxy-3-methylbutane


Molecular Weight 160.257 nRot 6
Heavy Atom Molecular Weight 140.097 nRig 2
Exact Molecular Weight 160.146 nRing 0
Solubility: LogS -2.185 nHRing 0
Solubility: LogP 2.621 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 29.9699
nHD 0 BPOL 23.5361
QED 0.424
Synth 2.501
Natural Product Likeliness 1.639
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.012
HIA 0.007
CACO-2 -4.324
MDCK 0.0000276
BBB 0.995
PPB 0.836713
VDSS 0.618
FU 0.218072
CYP1A2-inh 0.848
CYP1A2-sub 0.784
CYP2c19-inh 0.324
CYP2c19-sub 0.638
CYP2c9-inh 0.141
CYP2c9-sub 0.907
CYP2d6-inh 0.017
CYP2d6-sub 0.743
CYP3a4-inh 0.054
CYP3a4-sub 0.159
CL 9.588
T12 0.813
hERG 0.019
Ames 0.007
ROA 0.021
SkinSen 0.805
Carcinogencity 0.549
EI 0.989
Respiratory 0.027
NR-Aromatase 0.007
Antiviral No
Prediction 0.92495