OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 1,1-DIETHOXYETHANE


Physiochemical Properties
Molecular Weight 118.176 nRot 4
Heavy Atom Molecular Weight 104.064 nRig 31
Exact Molecular Weight 118.099 nRing 0
Solubility: LogS -1.181 nHRing 0
Solubility: LogP -0.711 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 2 No. of Arom Bond 0
nHA 2 APOL 20.9591
nHD 0 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.043
Synth 6.17
Natural Product Likeliness 1.073
NR-PPAR-gamma 0.862
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.596
Pgp-sub 0.421
HIA 1
CACO-2 -6.232
Distribution
MDCK 0.000253603
BBB 0.144
PPB 0.629647
VDSS -0.214
Metabolism
FU 0.0867258
CYP1A2-inh 0
CYP1A2-sub 0.011
CYP2c19-inh 0.002
CYP2c19-sub 0.054
CYP2c9-inh 0
CYP2c9-sub 0.523
CYP2d6-inh 0
CYP2d6-sub 0.053
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 0.23
T12 0.069
Toxicity
hERG 0.022
Ames 0.105
ROA 0.136
SkinSen 0.002
Carcinogencity 0.032
EI 0.002
Respiratory 0.017
NR-Aromatase 0.849
Antiviral Prediction
Antiviral No
Prediction 0.951689
OSADHI

A database of all the medicinal plants having PAN India presence.
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