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

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Chemoinformaics analysis of catunaroside F


Physiochemical Properties
Molecular Weight 1089.28 nRot 11
Heavy Atom Molecular Weight 1000.57 nRig 51
Exact Molecular Weight 1088.58 nRing 9
Solubility: LogS -3.14 nHRing 4
Solubility: LogP 2.464 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 164 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 76 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 88 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 166.502
nHD 13 BPOL 103.038
Medicinal Chemistry Properties
QED 0.067
Synth 6.74
Natural Product Likeliness 2.101
NR-PPAR-gamma 0.049
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.632
Pgp-sub 0.307
HIA 0.985
CACO-2 -6.181
Distribution
MDCK 0.000181311
BBB 0.031
PPB 0.718131
VDSS 0.017
Metabolism
FU 0.152026
CYP1A2-inh 0
CYP1A2-sub 0.094
CYP2c19-inh 0.001
CYP2c19-sub 0.162
CYP2c9-inh 0
CYP2c9-sub 0.006
CYP2d6-inh 0.001
CYP2d6-sub 0.048
CYP3a4-inh 0.047
CYP3a4-sub 0.006
Excretion
CL 0.259
T12 0.625
Toxicity
hERG 0.064
Ames 0.095
ROA 0.107
SkinSen 0.025
Carcinogencity 0.013
EI 0.006
Respiratory 0.657
NR-Aromatase 0.749
Antiviral Prediction
Antiviral Yes
Prediction 0.851669
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