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

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Chemoinformaics analysis of Canavalmine


Physiochemical Properties
Molecular Weight 216.373 nRot 12
Heavy Atom Molecular Weight 188.149 nRig 0
Exact Molecular Weight 216.231 nRing 0
Solubility: LogS 0.633 nHRing 0
Solubility: LogP -0.753 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 4 APOL 41.4402
nHD 4 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.347
Synth 2.143
Natural Product Likeliness 0.077
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.499
Pgp-sub 0.998
HIA 0.349
CACO-2 -6.233
Distribution
MDCK 0.00000268
BBB 0.087
PPB 0.341438
VDSS 0.69
Metabolism
FU 0.889201
CYP1A2-inh 0.005
CYP1A2-sub 0.032
CYP2c19-inh 0.011
CYP2c19-sub 0.231
CYP2c9-inh 0
CYP2c9-sub 0.022
CYP2d6-inh 0.002
CYP2d6-sub 0.898
CYP3a4-inh 0.003
CYP3a4-sub 0.28
Excretion
CL 6.355
T12 0.209
Toxicity
hERG 0.066
Ames 0.048
ROA 0.287
SkinSen 0.958
Carcinogencity 0.008
EI 0.06
Respiratory 0.647
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.671326
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