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

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Chemoinformaics analysis of Kalbretorine


Physiochemical Properties
Molecular Weight 279.251 nRot 0
Heavy Atom Molecular Weight 270.179 nRig 24
Exact Molecular Weight 279.053 nRing 5
Solubility: LogS -5.638 nHRing 3
Solubility: LogP 3.357 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 19
nHA 5 APOL 37.0291
nHD 1 BPOL 15.0789
Medicinal Chemistry Properties
QED 0.502
Synth 2.771
Natural Product Likeliness 0.798
NR-PPAR-gamma 0.913
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0
HIA 0.003
CACO-2 -4.881
Distribution
MDCK 0.0000221
BBB 0.226
PPB 0.965818
VDSS 0.467
Metabolism
FU 0.0316185
CYP1A2-inh 0.98
CYP1A2-sub 0.192
CYP2c19-inh 0.882
CYP2c19-sub 0.17
CYP2c9-inh 0.676
CYP2c9-sub 0.865
CYP2d6-inh 0.814
CYP2d6-sub 0.638
CYP3a4-inh 0.807
CYP3a4-sub 0.099
Excretion
CL 12.323
T12 0.202
Toxicity
hERG 0.017
Ames 0.894
ROA 0.065
SkinSen 0.334
Carcinogencity 0.973
EI 0.494
Respiratory 0.336
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.688698
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A database of all the medicinal plants having PAN India presence.
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