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

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Chemoinformaics analysis of 3-Eicosyne


Physiochemical Properties
Molecular Weight 278.524 nRot 14
Heavy Atom Molecular Weight 240.22 nRig 6
Exact Molecular Weight 278.297 nRing 0
Solubility: LogS -5.867 nHRing 0
Solubility: LogP 4.965 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 58.7381
nHD 0 BPOL 38.1219
Medicinal Chemistry Properties
QED 0.639
Synth 1.819
Natural Product Likeliness -0.133
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.721
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.402
Distribution
MDCK 0.000017
BBB 0.866
PPB 0.96734
VDSS 1.53
Metabolism
FU 0.0150532
CYP1A2-inh 0.948
CYP1A2-sub 0.929
CYP2c19-inh 0.867
CYP2c19-sub 0.441
CYP2c9-inh 0.587
CYP2c9-sub 0.333
CYP2d6-inh 0.931
CYP2d6-sub 0.275
CYP3a4-inh 0.413
CYP3a4-sub 0.477
Excretion
CL 9.544
T12 0.447
Toxicity
hERG 0.074
Ames 0.012
ROA 0.012
SkinSen 0.601
Carcinogencity 0.045
EI 0.988
Respiratory 0.086
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.58701
OSADHI

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