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

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Chemoinformaics analysis of Dioctyl ether


Physiochemical Properties
Molecular Weight 242.447 nRot 14
Heavy Atom Molecular Weight 208.175 nRig 0
Exact Molecular Weight 242.261 nRing 0
Solubility: LogS -6.58 nHRing 0
Solubility: LogP 7.067 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 50.193
nHD 0 BPOL 35.845
Medicinal Chemistry Properties
QED 0.354
Synth 1.607
Natural Product Likeliness -0.019
NR-PPAR-gamma 0.042
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0
HIA 0.001
CACO-2 -4.662
Distribution
MDCK 0.0000152
BBB 0.09
PPB 0.974732
VDSS 2.186
Metabolism
FU 0.0179989
CYP1A2-inh 0.396
CYP1A2-sub 0.197
CYP2c19-inh 0.474
CYP2c19-sub 0.101
CYP2c9-inh 0.197
CYP2c9-sub 0.729
CYP2d6-inh 0.037
CYP2d6-sub 0.039
CYP3a4-inh 0.214
CYP3a4-sub 0.049
Excretion
CL 7.252
T12 0.112
Toxicity
hERG 0.301
Ames 0.004
ROA 0.036
SkinSen 0.947
Carcinogencity 0.047
EI 0.932
Respiratory 0.447
NR-Aromatase 0.137
Antiviral Prediction
Antiviral Yes
Prediction 0.712467
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