Chemoinformaics analysis of 1,3-Dioxolane-2-propanoic acid, 2-methyl-, ethyl ester


Molecular Weight 188.223 nRot 4
Heavy Atom Molecular Weight 172.095 nRig 6
Exact Molecular Weight 188.105 nRing 1
Solubility: LogS -0.696 nHRing 1
Solubility: LogP 0.851 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 28.9067
nHD 0 BPOL 22.1273
QED 0.619
Synth 2.577
Natural Product Likeliness 0.093
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.001
CACO-2 -4.353
MDCK 0.0000499
BBB 0.866
PPB 0.263454
VDSS 1.061
FU 0.601668
CYP1A2-inh 0.063
CYP1A2-sub 0.51
CYP2c19-inh 0.391
CYP2c19-sub 0.76
CYP2c9-inh 0.036
CYP2c9-sub 0.122
CYP2d6-inh 0.007
CYP2d6-sub 0.214
CYP3a4-inh 0.018
CYP3a4-sub 0.292
CL 11.645
T12 0.838
hERG 0.083
Ames 0.168
ROA 0.007
SkinSen 0.371
Carcinogencity 0.084
EI 0.904
Respiratory 0.017
NR-Aromatase 0.028
Antiviral No
Prediction 0.929507