Chemoinformaics analysis of 2-Ethyl-2,3-epoxypropanol


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 1
Solubility: LogS -7.045 nHRing 1
Solubility: LogP 8.463 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 16.6219
nHD 1 BPOL 11.7681
QED 0.235
Synth 1.819
Natural Product Likeliness 0.598
NR-PPAR-gamma 0.143
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.003
CACO-2 -4.784
MDCK 0.0000108
BBB 0.201
PPB 1.00095
VDSS 2.927
FU 0.0116948
CYP1A2-inh 0.32
CYP1A2-sub 0.191
CYP2c19-inh 0.411
CYP2c19-sub 0.068
CYP2c9-inh 0.124
CYP2c9-sub 0.942
CYP2d6-inh 0.337
CYP2d6-sub 0.241
CYP3a4-inh 0.448
CYP3a4-sub 0.059
CL 4.356
T12 0.068
hERG 0.143
Ames 0.011
ROA 0.028
SkinSen 0.966
Carcinogencity 0.058
EI 0.959
Respiratory 0.306
NR-Aromatase 0.018
Antiviral No
Prediction 0.939276