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Chemoinformaics analysis of Dimethyl Acetal


Physiochemical Properties
Molecular Weight 90.122 nRot 2
Heavy Atom Molecular Weight 80.042 nRig 0
Exact Molecular Weight 90.0681 nRing 0
Solubility: LogS 0.513 nHRing 0
Solubility: LogP 0.233 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 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 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 14.9519
nHD 0 BPOL 13.5041
Medicinal Chemistry Properties
QED 0.463
Synth 2.653
Natural Product Likeliness 0.279
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.002
CACO-2 -4.109
Distribution
MDCK 0.0000501
BBB 0.885
PPB 0.0764882
VDSS 0.949
Metabolism
FU 0.894151
CYP1A2-inh 0.052
CYP1A2-sub 0.841
CYP2c19-inh 0.019
CYP2c19-sub 0.864
CYP2c9-inh 0.004
CYP2c9-sub 0.06
CYP2d6-inh 0.004
CYP2d6-sub 0.296
CYP3a4-inh 0.006
CYP3a4-sub 0.324
Excretion
CL 7.356
T12 0.636
Toxicity
hERG 0.015
Ames 0.026
ROA 0.025
SkinSen 0.283
Carcinogencity 0.547
EI 0.993
Respiratory 0.014
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.966992
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