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

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Chemoinformaics analysis of Citrunobin


Physiochemical Properties
Molecular Weight 352.386 nRot 4
Heavy Atom Molecular Weight 332.226 nRig 19
Exact Molecular Weight 352.131 nRing 3
Solubility: LogS -3.596 nHRing 1
Solubility: LogP 4.478 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 52.4159
nHD 2 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.637
Synth 2.83
Natural Product Likeliness 2.027
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.392
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.819
Distribution
MDCK 0.0000165
BBB 0.027
PPB 1.00825
VDSS 0.477
Metabolism
FU 0.0058865
CYP1A2-inh 0.967
CYP1A2-sub 0.76
CYP2c19-inh 0.793
CYP2c19-sub 0.141
CYP2c9-inh 0.855
CYP2c9-sub 0.944
CYP2d6-inh 0.892
CYP2d6-sub 0.843
CYP3a4-inh 0.846
CYP3a4-sub 0.216
Excretion
CL 6.164
T12 0.451
Toxicity
hERG 0.136
Ames 0.295
ROA 0.909
SkinSen 0.781
Carcinogencity 0.802
EI 0.644
Respiratory 0.887
NR-Aromatase 0.904
Antiviral Prediction
Antiviral Yes
Prediction 0.779984
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A database of all the medicinal plants having PAN India presence.
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