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

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Chemoinformaics analysis of Lupiwighteone


Physiochemical Properties
Molecular Weight 338.359 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 338.115 nRing 3
Solubility: LogS -3.091 nHRing 1
Solubility: LogP 4.464 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 49.4123
nHD 3 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.626
Synth 2.708
Natural Product Likeliness 1.875
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.219
HIA 0.008
CACO-2 -4.789
Distribution
MDCK 0.000013
BBB 0.008
PPB 0.973635
VDSS 0.601
Metabolism
FU 0.0272376
CYP1A2-inh 0.942
CYP1A2-sub 0.154
CYP2c19-inh 0.907
CYP2c19-sub 0.052
CYP2c9-inh 0.817
CYP2c9-sub 0.891
CYP2d6-inh 0.8
CYP2d6-sub 0.316
CYP3a4-inh 0.308
CYP3a4-sub 0.113
Excretion
CL 8.369
T12 0.791
Toxicity
hERG 0.023
Ames 0.175
ROA 0.409
SkinSen 0.883
Carcinogencity 0.276
EI 0.793
Respiratory 0.199
NR-Aromatase 0.832
Antiviral Prediction
Antiviral Yes
Prediction 0.7758
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A database of all the medicinal plants having PAN India presence.
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