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

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Chemoinformaics analysis of Curculigosaponin L


Physiochemical Properties
Molecular Weight 708.842 nRot 7
Heavy Atom Molecular Weight 652.394 nRig 37
Exact Molecular Weight 708.372 nRing 7
Solubility: LogS -3.171 nHRing 3
Solubility: LogP 2.11 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 106 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 109.556
nHD 6 BPOL 67.4636
Medicinal Chemistry Properties
QED 0.204
Synth 5.88
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.208
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.073
Pgp-sub 0.192
HIA 0.976
CACO-2 -5.788
Distribution
MDCK 0.0000817
BBB 0.071
PPB 0.860243
VDSS 0.615
Metabolism
FU 0.107267
CYP1A2-inh 0.001
CYP1A2-sub 0.469
CYP2c19-inh 0.003
CYP2c19-sub 0.311
CYP2c9-inh 0.003
CYP2c9-sub 0.064
CYP2d6-inh 0.001
CYP2d6-sub 0.15
CYP3a4-inh 0.046
CYP3a4-sub 0.12
Excretion
CL 1.08
T12 0.07
Toxicity
hERG 0.204
Ames 0.075
ROA 0.951
SkinSen 0.017
Carcinogencity 0.05
EI 0.003
Respiratory 0.775
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.845117
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