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

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Chemoinformaics analysis of Cynarin


Physiochemical Properties
Molecular Weight 516.455 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 1
Exact Molecular Weight 516.127 nRing 3
Solubility: LogS -2.985 nHRing 0
Solubility: LogP 3.622 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 11 APOL 67.377
nHD 7 BPOL 30.153
Medicinal Chemistry Properties
QED 0.599
Synth 1.667
Natural Product Likeliness 0.824
NR-PPAR-gamma 0.852
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.009
Pgp-sub 0
HIA 0.003
CACO-2 -4.621
Distribution
MDCK 0.0000256
BBB 0.851
PPB 0.938446
VDSS 0.26
Metabolism
FU 0.0531014
CYP1A2-inh 0.07
CYP1A2-sub 0.353
CYP2c19-inh 0.021
CYP2c19-sub 0.8
CYP2c9-inh 0.205
CYP2c9-sub 0.983
CYP2d6-inh 0.005
CYP2d6-sub 0.099
CYP3a4-inh 0.007
CYP3a4-sub 0.051
Excretion
CL 3.137
T12 0.811
Toxicity
hERG 0.013
Ames 0.005
ROA 0.065
SkinSen 0.374
Carcinogencity 0.117
EI 0.987
Respiratory 0.245
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.784056
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