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

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Chemoinformaics analysis of Citrusins


Physiochemical Properties
Molecular Weight 546.569 nRot 2
Heavy Atom Molecular Weight 512.297 nRig 33
Exact Molecular Weight 546.21 nRing 6
Solubility: LogS -4.149 nHRing 4
Solubility: LogP 2.735 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 73 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 78.253
nHD 1 BPOL 47.129
Medicinal Chemistry Properties
QED 0.318
Synth 5.917
Natural Product Likeliness 2.683
NR-PPAR-gamma 0.778
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.157
Pgp-sub 0.027
HIA 0.456
CACO-2 -5.372
Distribution
MDCK 0.000029
BBB 0.91
PPB 0.772274
VDSS 0.431
Metabolism
FU 0.305903
CYP1A2-inh 0.003
CYP1A2-sub 0.126
CYP2c19-inh 0.009
CYP2c19-sub 0.245
CYP2c9-inh 0.051
CYP2c9-sub 0.089
CYP2d6-inh 0.025
CYP2d6-sub 0.112
CYP3a4-inh 0.069
CYP3a4-sub 0.328
Excretion
CL 12.343
T12 0.251
Toxicity
hERG 0
Ames 0.151
ROA 0.921
SkinSen 0.029
Carcinogencity 0.212
EI 0.26
Respiratory 0.919
NR-Aromatase 0.59
Antiviral Prediction
Antiviral Yes
Prediction 0.831463
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A database of all the medicinal plants having PAN India presence.
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