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

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Chemoinformaics analysis of LYONIOL-A


Physiochemical Properties
Molecular Weight 410.507 nRot 1
Heavy Atom Molecular Weight 376.235 nRig 22
Exact Molecular Weight 410.23 nRing 5
Solubility: LogS -2.903 nHRing 1
Solubility: LogP 1.694 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 65.025
nHD 4 BPOL 38.449
Medicinal Chemistry Properties
QED 0.372
Synth 6.468
Natural Product Likeliness 3.331
NR-PPAR-gamma 0.103
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.318
Pgp-sub 0.101
HIA 0.855
CACO-2 -5.178
Distribution
MDCK 0.0000962
BBB 0.84
PPB 0.417378
VDSS 1.27
Metabolism
FU 0.451298
CYP1A2-inh 0.002
CYP1A2-sub 0.135
CYP2c19-inh 0.005
CYP2c19-sub 0.595
CYP2c9-inh 0.009
CYP2c9-sub 0.087
CYP2d6-inh 0.006
CYP2d6-sub 0.15
CYP3a4-inh 0.126
CYP3a4-sub 0.131
Excretion
CL 2.656
T12 0.073
Toxicity
hERG 0.015
Ames 0.058
ROA 0.93
SkinSen 0.024
Carcinogencity 0.033
EI 0.01
Respiratory 0.807
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.669056
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A database of all the medicinal plants having PAN India presence.
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