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

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Chemoinformaics analysis of LEDENE OXIDE


Physiochemical Properties
Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -5.374 nHRing 1
Solubility: LogP 4.374 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
Medicinal Chemistry Properties
QED 0.568
Synth 5.062
Natural Product Likeliness 3.036
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.675
Distribution
MDCK 0.0000332
BBB 0.596
PPB 0.95851
VDSS 1.543
Metabolism
FU 0.0359028
CYP1A2-inh 0.175
CYP1A2-sub 0.786
CYP2c19-inh 0.185
CYP2c19-sub 0.959
CYP2c9-inh 0.409
CYP2c9-sub 0.141
CYP2d6-inh 0.011
CYP2d6-sub 0.659
CYP3a4-inh 0.253
CYP3a4-sub 0.682
Excretion
CL 19.522
T12 0.068
Toxicity
hERG 0.03
Ames 0.029
ROA 0.707
SkinSen 0.219
Carcinogencity 0.072
EI 0.028
Respiratory 0.958
NR-Aromatase 0.02
Antiviral Prediction
Antiviral Yes
Prediction 0.816209
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A database of all the medicinal plants having PAN India presence.
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