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

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Chemoinformaics analysis of Diosgenin


Physiochemical Properties
Molecular Weight 414.63 nRot 0
Heavy Atom Molecular Weight 372.294 nRig 30
Exact Molecular Weight 414.313 nRing 6
Solubility: LogS -5.869 nHRing 2
Solubility: LogP 5.556 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 75.5013
nHD 1 BPOL 45.6067
Medicinal Chemistry Properties
QED 0.516
Synth 5.244
Natural Product Likeliness 3.357
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.281
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.805
Distribution
MDCK 0.0000472
BBB 0.701
PPB 0.977434
VDSS 1.695
Metabolism
FU 0.0187211
CYP1A2-inh 0.017
CYP1A2-sub 0.452
CYP2c19-inh 0.058
CYP2c19-sub 0.94
CYP2c9-inh 0.123
CYP2c9-sub 0.079
CYP2d6-inh 0.008
CYP2d6-sub 0.775
CYP3a4-inh 0.181
CYP3a4-sub 0.532
Excretion
CL 23.332
T12 0.023
Toxicity
hERG 0.029
Ames 0.053
ROA 0.748
SkinSen 0.241
Carcinogencity 0.188
EI 0.009
Respiratory 0.517
NR-Aromatase 0.338
Antiviral Prediction
Antiviral Yes
Prediction 0.567474
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