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

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Chemoinformaics analysis of Abrine


Physiochemical Properties
Molecular Weight 218.256 nRot 4
Heavy Atom Molecular Weight 204.144 nRig 11
Exact Molecular Weight 218.106 nRing 2
Solubility: LogS -1.936 nHRing 1
Solubility: LogP -0.859 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 33.1791
nHD 3 BPOL 16.0529
Medicinal Chemistry Properties
QED 0.726
Synth 2.374
Natural Product Likeliness 0.356
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.01
CACO-2 -5.14
Distribution
MDCK 0.00000622
BBB 0.419
PPB 0.173851
VDSS 1.169
Metabolism
FU 0.760963
CYP1A2-inh 0.069
CYP1A2-sub 0.298
CYP2c19-inh 0.065
CYP2c19-sub 0.067
CYP2c9-inh 0.008
CYP2c9-sub 0.839
CYP2d6-inh 0.02
CYP2d6-sub 0.797
CYP3a4-inh 0.009
CYP3a4-sub 0.048
Excretion
CL 6.728
T12 0.883
Toxicity
hERG 0.078
Ames 0.007
ROA 0.726
SkinSen 0.267
Carcinogencity 0.115
EI 0.017
Respiratory 0.304
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.682887
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A database of all the medicinal plants having PAN India presence.
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