Chemoinformaics analysis of 2,5-DIMETHOXYOXOLANE


Molecular Weight 132.159 nRot 2
Heavy Atom Molecular Weight 120.063 nRig 5
Exact Molecular Weight 132.079 nRing 1
Solubility: LogS 0.543 nHRing 1
Solubility: LogP -0.027 No. of Aliphatic Rings 1
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 1
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 1
No. of Carbon atom 6 No. of Saturated Rings 1
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 0 BPOL 17.2465
QED 0.554
Synth 3.664
Natural Product Likeliness 1.117
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.022
HIA 0.002
CACO-2 -4.232
MDCK 0.0000634
BBB 0.851
PPB 0.0910112
VDSS 1.336
FU 0.838929
CYP1A2-inh 0.014
CYP1A2-sub 0.952
CYP2c19-inh 0.018
CYP2c19-sub 0.885
CYP2c9-inh 0.003
CYP2c9-sub 0.103
CYP2d6-inh 0.004
CYP2d6-sub 0.426
CYP3a4-inh 0.006
CYP3a4-sub 0.471
CL 14.952
T12 0.737
hERG 0.019
Ames 0.721
ROA 0.02
SkinSen 0.7
Carcinogencity 0.79
EI 0.99
Respiratory 0.015
NR-Aromatase 0.012
Antiviral No
Prediction 0.949751