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

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Chemoinformaics analysis of PREMCORYOSIDE


Physiochemical Properties
Molecular Weight 982.935 nRot 15
Heavy Atom Molecular Weight 924.471 nRig 43
Exact Molecular Weight 982.332 nRing 7
Solubility: LogS -1.556 nHRing 4
Solubility: LogP -0.716 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 127 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 69 No. of Aromatic Carbocycles 2
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 3
No. of Carbon atom 45 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 24 No. of Arom Bond 12
nHA 24 APOL 133.072
nHD 13 BPOL 75.546
Medicinal Chemistry Properties
QED 0.049
Synth 6.201
Natural Product Likeliness 1.828
NR-PPAR-gamma 0.88
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.983
HIA 1
CACO-2 -6.664
Distribution
MDCK 0.000212327
BBB 0.209
PPB 0.846451
VDSS 0.24
Metabolism
FU 0.149298
CYP1A2-inh 0
CYP1A2-sub 0.009
CYP2c19-inh 0.009
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.372
CYP2d6-inh 0.004
CYP2d6-sub 0.119
CYP3a4-inh 0.033
CYP3a4-sub 0.02
Excretion
CL -0.053
T12 0.434
Toxicity
hERG 0.037
Ames 0.123
ROA 0.274
SkinSen 0.017
Carcinogencity 0.118
EI 0.002
Respiratory 0.013
NR-Aromatase 0.821
Antiviral Prediction
Antiviral Yes
Prediction 0.877406
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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