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

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Chemoinformaics analysis of Saikogenin-A


Physiochemical Properties
Molecular Weight 472.71 nRot 2
Heavy Atom Molecular Weight 424.326 nRig 26
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -4.278 nHRing 0
Solubility: LogP 3.775 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 85.3141
nHD 4 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.456
Synth 5.144
Natural Product Likeliness 3.247
NR-PPAR-gamma 0.823
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.903
Pgp-sub 0.003
HIA 0.041
CACO-2 -5.089
Distribution
MDCK 0.0000169
BBB 0.67
PPB 0.952437
VDSS 1.139
Metabolism
FU 0.0374284
CYP1A2-inh 0.005
CYP1A2-sub 0.197
CYP2c19-inh 0.016
CYP2c19-sub 0.943
CYP2c9-inh 0.071
CYP2c9-sub 0.19
CYP2d6-inh 0.007
CYP2d6-sub 0.343
CYP3a4-inh 0.651
CYP3a4-sub 0.743
Excretion
CL 10.444
T12 0.085
Toxicity
hERG 0.083
Ames 0.042
ROA 0.108
SkinSen 0.028
Carcinogencity 0.088
EI 0.009
Respiratory 0.976
NR-Aromatase 0.879
Antiviral Prediction
Antiviral Yes
Prediction 0.682174
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