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

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Chemoinformaics analysis of Edultin


Physiochemical Properties
Molecular Weight 386.4 nRot 4
Heavy Atom Molecular Weight 364.224 nRig 19
Exact Molecular Weight 386.137 nRing 3
Solubility: LogS -3.747 nHRing 2
Solubility: LogP 3.043 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 55.3534
nHD 0 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.451
Synth 3.871
Natural Product Likeliness 2.259
NR-PPAR-gamma 0.292
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.71
Distribution
MDCK 0.0000428
BBB 0.046
PPB 0.794504
VDSS 1.513
Metabolism
FU 0.139857
CYP1A2-inh 0.416
CYP1A2-sub 0.511
CYP2c19-inh 0.864
CYP2c19-sub 0.257
CYP2c9-inh 0.845
CYP2c9-sub 0.17
CYP2d6-inh 0.814
CYP2d6-sub 0.325
CYP3a4-inh 0.907
CYP3a4-sub 0.324
Excretion
CL 4.873
T12 0.633
Toxicity
hERG 0.013
Ames 0.377
ROA 0.077
SkinSen 0.408
Carcinogencity 0.791
EI 0.049
Respiratory 0.06
NR-Aromatase 0.859
Antiviral Prediction
Antiviral Yes
Prediction 0.660448
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