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

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Chemoinformaics analysis of Cumingianoside


Physiochemical Properties
Molecular Weight 696.919 nRot 9
Heavy Atom Molecular Weight 632.407 nRig 29
Exact Molecular Weight 696.445 nRing 6
Solubility: LogS -3.226 nHRing 1
Solubility: LogP 2.281 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 113 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 114.957
nHD 7 BPOL 70.2812
Medicinal Chemistry Properties
QED 0.139
Synth 5.799
Natural Product Likeliness 3.142
NR-PPAR-gamma 0.478
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.243
Pgp-sub 0.066
HIA 0.766
CACO-2 -5.198
Distribution
MDCK 0.0000974
BBB 0.064
PPB 0.887525
VDSS 0.678
Metabolism
FU 0.135132
CYP1A2-inh 0
CYP1A2-sub 0.096
CYP2c19-inh 0.001
CYP2c19-sub 0.621
CYP2c9-inh 0.003
CYP2c9-sub 0.159
CYP2d6-inh 0
CYP2d6-sub 0.127
CYP3a4-inh 0.044
CYP3a4-sub 0.112
Excretion
CL 1.312
T12 0.039
Toxicity
hERG 0.025
Ames 0.065
ROA 0.097
SkinSen 0.007
Carcinogencity 0.012
EI 0.004
Respiratory 0.569
NR-Aromatase 0.792
Antiviral Prediction
Antiviral Yes
Prediction 0.801281
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