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

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Chemoinformaics analysis of LIGNIN


Physiochemical Properties
Molecular Weight 509.429 nRot 5
Heavy Atom Molecular Weight 496.325 nRig 23
Exact Molecular Weight 508.994 nRing 3
Solubility: LogS -1.059 nHRing 0
Solubility: LogP 0.059 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 10 APOL 102.464
nHD 2 BPOL 30.6677
Medicinal Chemistry Properties
QED 0.426
Synth 3.332
Natural Product Likeliness -0.718
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.055
Pgp-sub 0.001
HIA 0.087
CACO-2 -4.774
Distribution
MDCK 0.0000188
BBB 0.001
PPB 0.998379
VDSS 0.179
Metabolism
FU 0.0104382
CYP1A2-inh 0.472
CYP1A2-sub 0.12
CYP2c19-inh 0.042
CYP2c19-sub 0.384
CYP2c9-inh 0.284
CYP2c9-sub 0.977
CYP2d6-inh 0.196
CYP2d6-sub 0.275
CYP3a4-inh 0.029
CYP3a4-sub 0.059
Excretion
CL 0.996
T12 0.15
Toxicity
hERG 0.004
Ames 0.171
ROA 0.009
SkinSen 0.659
Carcinogencity 0.124
EI 0.093
Respiratory 0.583
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.571979
OSADHI

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