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

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Chemoinformaics analysis of Citrusinine


Physiochemical Properties
Molecular Weight 301.298 nRot 2
Heavy Atom Molecular Weight 286.178 nRig 17
Exact Molecular Weight 301.095 nRing 3
Solubility: LogS -3.843 nHRing 1
Solubility: LogP 2.271 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 6 APOL 41.8319
nHD 2 BPOL 21.0981
Medicinal Chemistry Properties
QED 0.709
Synth 2.562
Natural Product Likeliness 1.375
NR-PPAR-gamma 0.761
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.015
HIA 0.071
CACO-2 -4.904
Distribution
MDCK 0.0000157
BBB 0.071
PPB 0.921526
VDSS 0.703
Metabolism
FU 0.0748164
CYP1A2-inh 0.942
CYP1A2-sub 0.96
CYP2c19-inh 0.24
CYP2c19-sub 0.476
CYP2c9-inh 0.611
CYP2c9-sub 0.884
CYP2d6-inh 0.418
CYP2d6-sub 0.675
CYP3a4-inh 0.401
CYP3a4-sub 0.222
Excretion
CL 5.237
T12 0.493
Toxicity
hERG 0.016
Ames 0.779
ROA 0.443
SkinSen 0.424
Carcinogencity 0.815
EI 0.938
Respiratory 0.566
NR-Aromatase 0.468
Antiviral Prediction
Antiviral Yes
Prediction 0.604095
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