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

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Chemoinformaics analysis of Hederasaponin B


Physiochemical Properties
Molecular Weight 1205.39 nRot 12
Heavy Atom Molecular Weight 1108.62 nRig 57
Exact Molecular Weight 1204.62 nRing 10
Solubility: LogS -3.319 nHRing 5
Solubility: LogP 2.702 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 180 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 84 No. of Aromatic Carbocycles 0
nHetero 25 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 5
No. of Carbon atom 59 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 25 No. of Arom Bond 0
nHA 25 APOL 182.592
nHD 14 BPOL 114.536
Medicinal Chemistry Properties
QED 0.06
Synth 7.17
Natural Product Likeliness 2.21
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.103
Pgp-sub 0.97
HIA 0.988
CACO-2 -5.918
Distribution
MDCK 0.000213534
BBB 0.026
PPB 0.686975
VDSS -0.208
Metabolism
FU 0.173449
CYP1A2-inh 0
CYP1A2-sub 0.332
CYP2c19-inh 0.001
CYP2c19-sub 0.091
CYP2c9-inh 0
CYP2c9-sub 0.002
CYP2d6-inh 0.004
CYP2d6-sub 0.037
CYP3a4-inh 0.041
CYP3a4-sub 0.002
Excretion
CL -0.237
T12 0.572
Toxicity
hERG 0.21
Ames 0.096
ROA 0.167
SkinSen 0.06
Carcinogencity 0.015
EI 0.007
Respiratory 0.797
NR-Aromatase 0.713
Antiviral Prediction
Antiviral Yes
Prediction 0.853094
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