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

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Chemoinformaics analysis of Homoedudiol


Physiochemical Properties
Molecular Weight 324.376 nRot 2
Heavy Atom Molecular Weight 304.216 nRig 21
Exact Molecular Weight 324.136 nRing 4
Solubility: LogS -3.234 nHRing 2
Solubility: LogP 4.656 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 49.9439
nHD 2 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.812
Synth 3.604
Natural Product Likeliness 2.634
NR-PPAR-gamma 0.294
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.038
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.847
Distribution
MDCK 0.0000144
BBB 0.032
PPB 0.992783
VDSS 2.587
Metabolism
FU 0.0159083
CYP1A2-inh 0.779
CYP1A2-sub 0.876
CYP2c19-inh 0.957
CYP2c19-sub 0.339
CYP2c9-inh 0.877
CYP2c9-sub 0.947
CYP2d6-inh 0.916
CYP2d6-sub 0.898
CYP3a4-inh 0.654
CYP3a4-sub 0.317
Excretion
CL 16.297
T12 0.256
Toxicity
hERG 0.05
Ames 0.735
ROA 0.348
SkinSen 0.906
Carcinogencity 0.308
EI 0.706
Respiratory 0.389
NR-Aromatase 0.871
Antiviral Prediction
Antiviral Yes
Prediction 0.805656
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A database of all the medicinal plants having PAN India presence.
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