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

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Chemoinformaics analysis of CELERIN


Physiochemical Properties
Molecular Weight 260.289 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 260.105 nRing 2
Solubility: LogS -4.166 nHRing 1
Solubility: LogP 2.973 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 38.9267
nHD 1 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.68
Synth 2.785
Natural Product Likeliness 1.768
NR-PPAR-gamma 0.902
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.061
Pgp-sub 0.004
HIA 0.014
CACO-2 -4.667
Distribution
MDCK 0.0000209
BBB 0.028
PPB 0.892043
VDSS 1.123
Metabolism
FU 0.110125
CYP1A2-inh 0.954
CYP1A2-sub 0.939
CYP2c19-inh 0.638
CYP2c19-sub 0.412
CYP2c9-inh 0.545
CYP2c9-sub 0.847
CYP2d6-inh 0.762
CYP2d6-sub 0.82
CYP3a4-inh 0.554
CYP3a4-sub 0.422
Excretion
CL 4.265
T12 0.496
Toxicity
hERG 0.008
Ames 0.029
ROA 0.246
SkinSen 0.279
Carcinogencity 0.655
EI 0.724
Respiratory 0.728
NR-Aromatase 0.872
Antiviral Prediction
Antiviral Yes
Prediction 0.691767
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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