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

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Chemoinformaics analysis of CYMARIN


Physiochemical Properties
Molecular Weight 548.673 nRot 5
Heavy Atom Molecular Weight 504.321 nRig 32
Exact Molecular Weight 548.299 nRing 6
Solubility: LogS -3.203 nHRing 2
Solubility: LogP 1.222 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 86.6569
nHD 3 BPOL 52.8211
Medicinal Chemistry Properties
QED 0.322
Synth 5.464
Natural Product Likeliness 2.742
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.06
Pgp-sub 0.112
HIA 0.374
CACO-2 -5.25
Distribution
MDCK 0.0000291
BBB 0.995
PPB 0.739668
VDSS 1.615
Metabolism
FU 0.0929591
CYP1A2-inh 0.001
CYP1A2-sub 0.951
CYP2c19-inh 0.005
CYP2c19-sub 0.436
CYP2c9-inh 0.011
CYP2c9-sub 0.099
CYP2d6-inh 0.004
CYP2d6-sub 0.138
CYP3a4-inh 0.435
CYP3a4-sub 0.722
Excretion
CL 16.674
T12 0.052
Toxicity
hERG 0.28
Ames 0.094
ROA 0.997
SkinSen 0.586
Carcinogencity 0.783
EI 0.007
Respiratory 0.807
NR-Aromatase 0.912
Antiviral Prediction
Antiviral Yes
Prediction 0.738338
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A database of all the medicinal plants having PAN India presence.
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