Chemoinformaics analysis of ETHYL 3-HYDROXYBUTANOATE


Molecular Weight 132.159 nRot 3
Heavy Atom Molecular Weight 120.063 nRig 0
Exact Molecular Weight 132.079 nRing 0
Solubility: LogS -7.156 nHRing 0
Solubility: LogP 8.309 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 3 No. of Arom Bond 0
nHA 3 APOL 20.4275
nHD 1 BPOL 14.6425
QED 0.335
Synth 2.825
Natural Product Likeliness 0.655
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.517
MDCK 0.00000765
BBB 0.318
PPB 0.983005
VDSS 2.989
FU 0.0218499
CYP1A2-inh 0.267
CYP1A2-sub 0.188
CYP2c19-inh 0.342
CYP2c19-sub 0.488
CYP2c9-inh 0.283
CYP2c9-sub 0.945
CYP2d6-inh 0.064
CYP2d6-sub 0.029
CYP3a4-inh 0.176
CYP3a4-sub 0.102
CL 6.269
T12 0.038
hERG 0.06
Ames 0.004
ROA 0.016
SkinSen 0.94
Carcinogencity 0.035
EI 0.942
Respiratory 0.209
NR-Aromatase 0.005
Antiviral No
Prediction 0.967479