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

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Chemoinformaics analysis of Soyasapogenol D


Physiochemical Properties
Molecular Weight 472.754 nRot 2
Heavy Atom Molecular Weight 420.338 nRig 26
Exact Molecular Weight 472.392 nRing 5
Solubility: LogS -5.023 nHRing 0
Solubility: LogP 5.135 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 88.8492
nHD 2 BPOL 53.9028
Medicinal Chemistry Properties
QED 0.429
Synth 4.945
Natural Product Likeliness 2.9
NR-PPAR-gamma 0.163
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.743
Pgp-sub 0
HIA 0.009
CACO-2 -5.091
Distribution
MDCK 0.0000143
BBB 0.049
PPB 0.935441
VDSS 1.409
Metabolism
FU 0.0222171
CYP1A2-inh 0.009
CYP1A2-sub 0.353
CYP2c19-inh 0.029
CYP2c19-sub 0.954
CYP2c9-inh 0.113
CYP2c9-sub 0.129
CYP2d6-inh 0.017
CYP2d6-sub 0.31
CYP3a4-inh 0.695
CYP3a4-sub 0.788
Excretion
CL 6.09
T12 0.189
Toxicity
hERG 0.252
Ames 0.003
ROA 0.079
SkinSen 0.836
Carcinogencity 0.014
EI 0.019
Respiratory 0.946
NR-Aromatase 0.611
Antiviral Prediction
Antiviral No
Prediction 0.623255
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