Chemoinformaics analysis of 2,3-Dihydroxypropyl acetate


Molecular Weight 134.131 nRot 3
Heavy Atom Molecular Weight 124.051 nRig 1
Exact Molecular Weight 134.058 nRing 0
Solubility: LogS 0.653 nHRing 0
Solubility: LogP -0.896 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 18.2259
nHD 2 BPOL 12.6361
QED 0.481
Synth 2.631
Natural Product Likeliness 1.891
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.037
HIA 0.207
CACO-2 -4.972
MDCK 0.0045207
BBB 0.232
PPB 0.126227
VDSS 0.542
FU 0.878178
CYP1A2-inh 0.022
CYP1A2-sub 0.072
CYP2c19-inh 0.016
CYP2c19-sub 0.445
CYP2c9-inh 0.001
CYP2c9-sub 0.152
CYP2d6-inh 0.005
CYP2d6-sub 0.163
CYP3a4-inh 0.008
CYP3a4-sub 0.104
CL 3.403
T12 0.885
hERG 0.032
Ames 0.306
ROA 0.015
SkinSen 0.101
Carcinogencity 0.05
EI 0.267
Respiratory 0.017
NR-Aromatase 0.003
Antiviral No
Prediction 0.957031