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

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Chemoinformaics analysis of CITRUSIN-F


Physiochemical Properties
Molecular Weight 520.484 nRot 9
Heavy Atom Molecular Weight 488.228 nRig 19
Exact Molecular Weight 520.179 nRing 3
Solubility: LogS -1.063 nHRing 2
Solubility: LogP -2.208 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 69.3054
nHD 8 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.148
Synth 4.39
Natural Product Likeliness 1.531
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.967
HIA 0.99
CACO-2 -6.47
Distribution
MDCK 0.00024552
BBB 0.533
PPB 0.254991
VDSS 0.382
Metabolism
FU 0.492937
CYP1A2-inh 0.003
CYP1A2-sub 0.03
CYP2c19-inh 0.007
CYP2c19-sub 0.108
CYP2c9-inh 0
CYP2c9-sub 0.259
CYP2d6-inh 0.003
CYP2d6-sub 0.149
CYP3a4-inh 0.007
CYP3a4-sub 0.006
Excretion
CL 1.409
T12 0.582
Toxicity
hERG 0.087
Ames 0.15
ROA 0.069
SkinSen 0.009
Carcinogencity 0.07
EI 0.006
Respiratory 0.006
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.673327
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A database of all the medicinal plants having PAN India presence.
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