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

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Chemoinformaics analysis of catunaroside E


Physiochemical Properties
Molecular Weight 959.133 nRot 10
Heavy Atom Molecular Weight 880.509 nRig 45
Exact Molecular Weight 958.514 nRing 8
Solubility: LogS -2.799 nHRing 3
Solubility: LogP 1.943 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 145 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 18 APOL 147.408
nHD 12 BPOL 89.5341
Medicinal Chemistry Properties
QED 0.099
Synth 6.348
Natural Product Likeliness 2.205
NR-PPAR-gamma 0.111
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.983
Pgp-sub 0.007
HIA 0.986
CACO-2 -6.135
Distribution
MDCK 0.0000517
BBB 0.128
PPB 0.765488
VDSS 0.176
Metabolism
FU 0.118869
CYP1A2-inh 0
CYP1A2-sub 0.053
CYP2c19-inh 0.001
CYP2c19-sub 0.08
CYP2c9-inh 0
CYP2c9-sub 0.012
CYP2d6-inh 0.003
CYP2d6-sub 0.057
CYP3a4-inh 0.027
CYP3a4-sub 0.008
Excretion
CL 0.596
T12 0.739
Toxicity
hERG 0.033
Ames 0.075
ROA 0.105
SkinSen 0.024
Carcinogencity 0.01
EI 0.007
Respiratory 0.553
NR-Aromatase 0.718
Antiviral Prediction
Antiviral Yes
Prediction 0.84996
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