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

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Chemoinformaics analysis of CITRUSIN-III


Physiochemical Properties
Molecular Weight 727.86 nRot 7
Heavy Atom Molecular Weight 674.436 nRig 42
Exact Molecular Weight 727.391 nRing 4
Solubility: LogS -3.586 nHRing 3
Solubility: LogP 1.23 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 105 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 53 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 No. of Saturated Rings 3
No. of Nitrogen atom 7 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 110.378
nHD 7 BPOL 65.516
Medicinal Chemistry Properties
QED 0.184
Synth 5.121
Natural Product Likeliness 0.988
NR-PPAR-gamma 0.592
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.858
Pgp-sub 0.448
HIA 0.973
CACO-2 -6.678
Distribution
MDCK 0.0000106
BBB 0.016
PPB 0.343079
VDSS 0.321
Metabolism
FU 0.531826
CYP1A2-inh 0
CYP1A2-sub 0.018
CYP2c19-inh 0.048
CYP2c19-sub 0.048
CYP2c9-inh 0.198
CYP2c9-sub 0.705
CYP2d6-inh 0.002
CYP2d6-sub 0.093
CYP3a4-inh 0.447
CYP3a4-sub 0.031
Excretion
CL 2.141
T12 0.756
Toxicity
hERG 0.007
Ames 0.004
ROA 0.972
SkinSen 0.055
Carcinogencity 0.006
EI 0.003
Respiratory 0.005
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.871116
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A database of all the medicinal plants having PAN India presence.
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