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

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Chemoinformaics analysis of citrusoside A


Physiochemical Properties
Molecular Weight 400.512 nRot 10
Heavy Atom Molecular Weight 364.224 nRig 9
Exact Molecular Weight 400.246 nRing 1
Solubility: LogS -3.25 nHRing 1
Solubility: LogP 3.441 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 64.6885
nHD 3 BPOL 42.1915
Medicinal Chemistry Properties
QED 0.381
Synth 4.34
Natural Product Likeliness 2.427
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.613
HIA 0.464
CACO-2 -4.748
Distribution
MDCK 0.000181239
BBB 0.204
PPB 0.869456
VDSS 1.044
Metabolism
FU 0.0910796
CYP1A2-inh 0.008
CYP1A2-sub 0.074
CYP2c19-inh 0.011
CYP2c19-sub 0.616
CYP2c9-inh 0.002
CYP2c9-sub 0.312
CYP2d6-inh 0.004
CYP2d6-sub 0.129
CYP3a4-inh 0.039
CYP3a4-sub 0.138
Excretion
CL 5.257
T12 0.377
Toxicity
hERG 0.005
Ames 0.318
ROA 0.03
SkinSen 0.084
Carcinogencity 0.245
EI 0.01
Respiratory 0.028
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.870635
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