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

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Chemoinformaics analysis of Conyzatin


Physiochemical Properties
Molecular Weight 404.371 nRot 6
Heavy Atom Molecular Weight 384.211 nRig 18
Exact Molecular Weight 404.111 nRing 3
Solubility: LogS -4.092 nHRing 1
Solubility: LogP 2.78 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 53.9539
nHD 2 BPOL 31.3481
Medicinal Chemistry Properties
QED 0.639
Synth 2.605
Natural Product Likeliness 1.317
NR-PPAR-gamma 0.692
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.032
CACO-2 -4.844
Distribution
MDCK 0.0000288
BBB 0.006
PPB 0.773211
VDSS 0.942
Metabolism
FU 0.351495
CYP1A2-inh 0.351
CYP1A2-sub 0.984
CYP2c19-inh 0.114
CYP2c19-sub 0.549
CYP2c9-inh 0.48
CYP2c9-sub 0.845
CYP2d6-inh 0.023
CYP2d6-sub 0.651
CYP3a4-inh 0.427
CYP3a4-sub 0.519
Excretion
CL 6.913
T12 0.816
Toxicity
hERG 0.102
Ames 0.327
ROA 0.312
SkinSen 0.39
Carcinogencity 0.028
EI 0.48
Respiratory 0.263
NR-Aromatase 0.863
Antiviral Prediction
Antiviral Yes
Prediction 0.692434
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A database of all the medicinal plants having PAN India presence.
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