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

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Chemoinformaics analysis of Concanavalin A


Physiochemical Properties
Molecular Weight 552.61 nRot 10
Heavy Atom Molecular Weight 520.354 nRig 9
Exact Molecular Weight 552.2 nRing 3
Solubility: LogS -3.582 nHRing 2
Solubility: LogP 3.193 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 6 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 9 APOL 75.6634
nHD 3 BPOL 47.6586
Medicinal Chemistry Properties
QED 0.833
Synth 1.854
Natural Product Likeliness -1.324
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.034
HIA 0.005
CACO-2 -5.317
Distribution
MDCK 0.0000217
BBB 0.105
PPB 0.950664
VDSS 0.228
Metabolism
FU 0.122711
CYP1A2-inh 0.121
CYP1A2-sub 0.522
CYP2c19-inh 0.088
CYP2c19-sub 0.066
CYP2c9-inh 0.363
CYP2c9-sub 0.249
CYP2d6-inh 0.012
CYP2d6-sub 0.091
CYP3a4-inh 0.022
CYP3a4-sub 0.204
Excretion
CL 2.707
T12 0.59
Toxicity
hERG 0.239
Ames 0.004
ROA 0.383
SkinSen 0.033
Carcinogencity 0.041
EI 0.219
Respiratory 0.047
NR-Aromatase 0.019
Antiviral Prediction
Antiviral No
Prediction 0.511747
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