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

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Chemoinformaics analysis of Smilax-Saponin-A


Physiochemical Properties
Molecular Weight 1223.36 nRot 14
Heavy Atom Molecular Weight 1128.61 nRig 60
Exact Molecular Weight 1222.6 nRing 11
Solubility: LogS -0.831 nHRing 6
Solubility: LogP -2.517 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 179 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 58 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 27 No. of Arom Bond 0
nHA 27 APOL 181.193
nHD 15 BPOL 114.265
Medicinal Chemistry Properties
QED 0.058
Synth 7.367
Natural Product Likeliness 2.021
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.95
Pgp-sub 0.027
HIA 1
CACO-2 -6.257
Distribution
MDCK 0.000411985
BBB 0.206
PPB 0.305261
VDSS -0.375
Metabolism
FU 0.329472
CYP1A2-inh 0
CYP1A2-sub 0.06
CYP2c19-inh 0
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.03
CYP3a4-inh 0.046
CYP3a4-sub 0.001
Excretion
CL -0.109
T12 0.026
Toxicity
hERG 0.007
Ames 0.072
ROA 0.338
SkinSen 0.001
Carcinogencity 0.011
EI 0.001
Respiratory 0.045
NR-Aromatase 0.834
Antiviral Prediction
Antiviral Yes
Prediction 0.879203
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