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

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Chemoinformaics analysis of citrusoside B


Physiochemical Properties
Molecular Weight 720.765 nRot 16
Heavy Atom Molecular Weight 672.381 nRig 25
Exact Molecular Weight 720.299 nRing 4
Solubility: LogS -3.489 nHRing 3
Solubility: LogP 3.182 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 15 No. of Arom Bond 15
nHA 15 APOL 104.156
nHD 5 BPOL 62.9099
Medicinal Chemistry Properties
QED 0.081
Synth 5.117
Natural Product Likeliness 1.803
NR-PPAR-gamma 0.831
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.037
Pgp-sub 0.992
HIA 0.752
CACO-2 -5.28
Distribution
MDCK 0.000175785
BBB 0.09
PPB 0.675202
VDSS 0.727
Metabolism
FU 0.114056
CYP1A2-inh 0.011
CYP1A2-sub 0.075
CYP2c19-inh 0.017
CYP2c19-sub 0.147
CYP2c9-inh 0.031
CYP2c9-sub 0.275
CYP2d6-inh 0.008
CYP2d6-sub 0.11
CYP3a4-inh 0.167
CYP3a4-sub 0.247
Excretion
CL 4.146
T12 0.279
Toxicity
hERG 0.023
Ames 0.029
ROA 0.485
SkinSen 0.012
Carcinogencity 0.589
EI 0.005
Respiratory 0.003
NR-Aromatase 0.735
Antiviral Prediction
Antiviral Yes
Prediction 0.699588
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