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

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Chemoinformaics analysis of Saponin C


Physiochemical Properties
Molecular Weight 1049.21 nRot 14
Heavy Atom Molecular Weight 964.539 nRig 48
Exact Molecular Weight 1048.55 nRing 9
Solubility: LogS -1.674 nHRing 5
Solubility: LogP -0.532 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 157 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 5
No. of Carbon atom 51 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 158.825
nHD 13 BPOL 99.8934
Medicinal Chemistry Properties
QED 0.084
Synth 6.785
Natural Product Likeliness 2.11
NR-PPAR-gamma 0.141
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.182
Pgp-sub 0.078
HIA 0.999
CACO-2 -6.156
Distribution
MDCK 0.000477199
BBB 0.091
PPB 0.485392
VDSS -0.245
Metabolism
FU 0.0973305
CYP1A2-inh 0
CYP1A2-sub 0.059
CYP2c19-inh 0
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.044
CYP2d6-inh 0
CYP2d6-sub 0.087
CYP3a4-inh 0.002
CYP3a4-sub 0.009
Excretion
CL 0.223
T12 0.029
Toxicity
hERG 0.011
Ames 0.07
ROA 0.971
SkinSen 0
Carcinogencity 0.04
EI 0.001
Respiratory 0.011
NR-Aromatase 0.659
Antiviral Prediction
Antiviral Yes
Prediction 0.854709
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