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

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Chemoinformaics analysis of (R)-(-)-LITTORINE


Physiochemical Properties
Molecular Weight 289.375 nRot 4
Heavy Atom Molecular Weight 266.191 nRig 16
Exact Molecular Weight 289.168 nRing 3
Solubility: LogS -1.709 nHRing 2
Solubility: LogP 1.903 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 47.2322
nHD 1 BPOL 27.3878
Medicinal Chemistry Properties
QED 0.858
Synth 3.903
Natural Product Likeliness 0.872
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.067
HIA 0.382
CACO-2 -4.925
Distribution
MDCK 0.0000207
BBB 0.302
PPB 0.40379
VDSS 2.69
Metabolism
FU 0.604868
CYP1A2-inh 0.039
CYP1A2-sub 0.073
CYP2c19-inh 0.031
CYP2c19-sub 0.785
CYP2c9-inh 0.014
CYP2c9-sub 0.087
CYP2d6-inh 0.92
CYP2d6-sub 0.812
CYP3a4-inh 0.019
CYP3a4-sub 0.729
Excretion
CL 12.157
T12 0.553
Toxicity
hERG 0.758
Ames 0.023
ROA 0.041
SkinSen 0.665
Carcinogencity 0.075
EI 0.015
Respiratory 0.854
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.811554
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A database of all the medicinal plants having PAN India presence.
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