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

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Chemoinformaics analysis of Gentioflavine


Physiochemical Properties
Molecular Weight 193.202 nRot 1
Heavy Atom Molecular Weight 182.114 nRig 13
Exact Molecular Weight 193.074 nRing 2
Solubility: LogS -1.494 nHRing 2
Solubility: LogP 0.406 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 27.5407
nHD 1 BPOL 15.0773
Medicinal Chemistry Properties
QED 0.45
Synth 4.629
Natural Product Likeliness 1.607
NR-PPAR-gamma 0.968
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.023
CACO-2 -4.594
Distribution
MDCK 0.0000166
BBB 0.481
PPB 0.530194
VDSS 1.172
Metabolism
FU 0.457479
CYP1A2-inh 0.606
CYP1A2-sub 0.383
CYP2c19-inh 0.036
CYP2c19-sub 0.221
CYP2c9-inh 0.01
CYP2c9-sub 0.075
CYP2d6-inh 0.048
CYP2d6-sub 0.176
CYP3a4-inh 0.054
CYP3a4-sub 0.232
Excretion
CL 5.71
T12 0.711
Toxicity
hERG 0.011
Ames 0.052
ROA 0.037
SkinSen 0.938
Carcinogencity 0.229
EI 0.187
Respiratory 0.885
NR-Aromatase 0.832
Antiviral Prediction
Antiviral No
Prediction 0.87692
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A database of all the medicinal plants having PAN India presence.
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