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

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Chemoinformaics analysis of CITRUSIN A


Physiochemical Properties
Molecular Weight 538.546 nRot 12
Heavy Atom Molecular Weight 504.274 nRig 19
Exact Molecular Weight 538.205 nRing 3
Solubility: LogS -2.053 nHRing 1
Solubility: LogP -0.556 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 75.715
nHD 7 BPOL 42.789
Medicinal Chemistry Properties
QED 0.181
Synth 4.243
Natural Product Likeliness 1.681
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.939
HIA 0.886
CACO-2 -5.844
Distribution
MDCK 0.000109173
BBB 0.536
PPB 0.371437
VDSS 0.347
Metabolism
FU 0.237796
CYP1A2-inh 0.009
CYP1A2-sub 0.083
CYP2c19-inh 0.005
CYP2c19-sub 0.752
CYP2c9-inh 0
CYP2c9-sub 0.331
CYP2d6-inh 0.001
CYP2d6-sub 0.368
CYP3a4-inh 0.009
CYP3a4-sub 0.069
Excretion
CL 2.222
T12 0.597
Toxicity
hERG 0.144
Ames 0.088
ROA 0.04
SkinSen 0.038
Carcinogencity 0.138
EI 0.006
Respiratory 0.004
NR-Aromatase 0.789
Antiviral Prediction
Antiviral Yes
Prediction 0.915678
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A database of all the medicinal plants having PAN India presence.
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