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

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Chemoinformaics analysis of LUCENIN-2


Physiochemical Properties
Molecular Weight 610.521 nRot 5
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -2.409 nHRing 3
Solubility: LogP -1.36 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 12 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.131
Synth 4.914
Natural Product Likeliness 1.578
NR-PPAR-gamma 0.91
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.951
HIA 0.995
CACO-2 -6.385
Distribution
MDCK 0.0000772
BBB 0.238
PPB 0.767922
VDSS 0.909
Metabolism
FU 0.178195
CYP1A2-inh 0.004
CYP1A2-sub 0.011
CYP2c19-inh 0.002
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.142
CYP2d6-inh 0
CYP2d6-sub 0.129
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 1.318
T12 0.419
Toxicity
hERG 0.035
Ames 0.639
ROA 0.097
SkinSen 0.065
Carcinogencity 0.022
EI 0.004
Respiratory 0.011
NR-Aromatase 0.942
Antiviral Prediction
Antiviral Yes
Prediction 0.764738
OSADHI

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