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

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Chemoinformaics analysis of Cynarotrioside


Physiochemical Properties
Molecular Weight 756.663 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -2.984 nHRing 4
Solubility: LogP -1.522 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 97.8217
nHD 12 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.099
Synth 5.338
Natural Product Likeliness 1.628
NR-PPAR-gamma 0.898
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.992
HIA 0.995
CACO-2 -6.368
Distribution
MDCK 0.000222669
BBB 0.395
PPB 0.674857
VDSS 0.51
Metabolism
FU 0.243118
CYP1A2-inh 0.003
CYP1A2-sub 0.013
CYP2c19-inh 0.003
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.146
CYP2d6-inh 0.001
CYP2d6-sub 0.143
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 1.17
T12 0.191
Toxicity
hERG 0.032
Ames 0.352
ROA 0.02
SkinSen 0.006
Carcinogencity 0.452
EI 0.004
Respiratory 0.009
NR-Aromatase 0.893
Antiviral Prediction
Antiviral Yes
Prediction 0.745711
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