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

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Chemoinformaics analysis of Canthin-6-One


Physiochemical Properties
Molecular Weight 220.231 nRot 0
Heavy Atom Molecular Weight 212.167 nRig 20
Exact Molecular Weight 220.064 nRing 4
Solubility: LogS -3.637 nHRing 3
Solubility: LogP 2.239 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 1 No. of Arom Bond 19
nHA 3 APOL 31.7163
nHD 0 BPOL 11.7437
Medicinal Chemistry Properties
QED 0.456
Synth 2.213
Natural Product Likeliness 0.198
NR-PPAR-gamma 0.281
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.652
Distribution
MDCK 0.0000225
BBB 0.966
PPB 0.924694
VDSS 0.66
Metabolism
FU 0.0265562
CYP1A2-inh 0.991
CYP1A2-sub 0.45
CYP2c19-inh 0.671
CYP2c19-sub 0.422
CYP2c9-inh 0.395
CYP2c9-sub 0.828
CYP2d6-inh 0.199
CYP2d6-sub 0.897
CYP3a4-inh 0.179
CYP3a4-sub 0.237
Excretion
CL 4.82
T12 0.668
Toxicity
hERG 0.061
Ames 0.957
ROA 0.043
SkinSen 0.107
Carcinogencity 0.966
EI 0.872
Respiratory 0.713
NR-Aromatase 0.206
Antiviral Prediction
Antiviral Yes
Prediction 0.603292
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A database of all the medicinal plants having PAN India presence.
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