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

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Chemoinformaics analysis of CORONARIN C


Physiochemical Properties
Molecular Weight 318.457 nRot 3
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 318.219 nRing 3
Solubility: LogS -4.59 nHRing 1
Solubility: LogP 5.011 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 55.8098
nHD 1 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.731
Synth 4.292
Natural Product Likeliness 2.205
NR-PPAR-gamma 0.041
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.006
CACO-2 -5.028
Distribution
MDCK 0.0000189
BBB 0.205
PPB 0.974949
VDSS 2.075
Metabolism
FU 0.0205708
CYP1A2-inh 0.111
CYP1A2-sub 0.565
CYP2c19-inh 0.045
CYP2c19-sub 0.28
CYP2c9-inh 0.368
CYP2c9-sub 0.942
CYP2d6-inh 0.061
CYP2d6-sub 0.873
CYP3a4-inh 0.049
CYP3a4-sub 0.15
Excretion
CL 8.606
T12 0.21
Toxicity
hERG 0.003
Ames 0.012
ROA 0.243
SkinSen 0.062
Carcinogencity 0.075
EI 0.595
Respiratory 0.934
NR-Aromatase 0.398
Antiviral Prediction
Antiviral Yes
Prediction 0.561479
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A database of all the medicinal plants having PAN India presence.
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