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

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Chemoinformaics analysis of SCILLARIDIN-A


Physiochemical Properties
Molecular Weight 366.501 nRot 1
Heavy Atom Molecular Weight 336.261 nRig 27
Exact Molecular Weight 366.219 nRing 5
Solubility: LogS -5.388 nHRing 1
Solubility: LogP 4.173 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 62.4898
nHD 1 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.764
Synth 4.529
Natural Product Likeliness 3.034
NR-PPAR-gamma 0.81
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0
HIA 0.012
CACO-2 -4.828
Distribution
MDCK 0.0000202
BBB 0.048
PPB 0.984973
VDSS 1.891
Metabolism
FU 0.0276511
CYP1A2-inh 0.117
CYP1A2-sub 0.847
CYP2c19-inh 0.352
CYP2c19-sub 0.843
CYP2c9-inh 0.307
CYP2c9-sub 0.673
CYP2d6-inh 0.414
CYP2d6-sub 0.894
CYP3a4-inh 0.78
CYP3a4-sub 0.657
Excretion
CL 16.191
T12 0.079
Toxicity
hERG 0.871
Ames 0.008
ROA 0.905
SkinSen 0.932
Carcinogencity 0.835
EI 0.008
Respiratory 0.969
NR-Aromatase 0.621
Antiviral Prediction
Antiviral No
Prediction 0.796847
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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