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

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Chemoinformaics analysis of Chikusetsusaponin-Ib


Physiochemical Properties
Molecular Weight 927.091 nRot 9
Heavy Atom Molecular Weight 852.499 nRig 45
Exact Molecular Weight 926.487 nRing 8
Solubility: LogS -3.514 nHRing 3
Solubility: LogP 2.832 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 139 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 17 APOL 142.269
nHD 10 BPOL 86.3893
Medicinal Chemistry Properties
QED 0.087
Synth 6.228
Natural Product Likeliness 2.39
NR-PPAR-gamma 0.09
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.736
Pgp-sub 0.056
HIA 0.921
CACO-2 -6.094
Distribution
MDCK 0.0000856
BBB 0.052
PPB 0.799463
VDSS 0.335
Metabolism
FU 0.144976
CYP1A2-inh 0.001
CYP1A2-sub 0.106
CYP2c19-inh 0.001
CYP2c19-sub 0.187
CYP2c9-inh 0.001
CYP2c9-sub 0.025
CYP2d6-inh 0.006
CYP2d6-sub 0.06
CYP3a4-inh 0.052
CYP3a4-sub 0.009
Excretion
CL 0.697
T12 0.585
Toxicity
hERG 0.014
Ames 0.142
ROA 0.084
SkinSen 0.035
Carcinogencity 0.026
EI 0.007
Respiratory 0.841
NR-Aromatase 0.715
Antiviral Prediction
Antiviral Yes
Prediction 0.84996
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