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

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Chemoinformaics analysis of Ophiopogonin A


Physiochemical Properties
Molecular Weight 764.95 nRot 5
Heavy Atom Molecular Weight 700.438 nRig 43
Exact Molecular Weight 764.435 nRing 8
Solubility: LogS -4.573 nHRing 4
Solubility: LogP 3.691 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 118 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 4
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 121.571
nHD 5 BPOL 77.2253
Medicinal Chemistry Properties
QED 0.204
Synth 6.441
Natural Product Likeliness 2.839
NR-PPAR-gamma 0.21
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.945
Pgp-sub 0.96
HIA 0.189
CACO-2 -5.702
Distribution
MDCK 0.000117383
BBB 0.006
PPB 0.645171
VDSS 0.528
Metabolism
FU 0.115498
CYP1A2-inh 0.004
CYP1A2-sub 0.446
CYP2c19-inh 0.007
CYP2c19-sub 0.389
CYP2c9-inh 0.013
CYP2c9-sub 0.005
CYP2d6-inh 0.006
CYP2d6-sub 0.071
CYP3a4-inh 0.281
CYP3a4-sub 0.199
Excretion
CL 1.565
T12 0.589
Toxicity
hERG 0.938
Ames 0.159
ROA 0.116
SkinSen 0.904
Carcinogencity 0.207
EI 0.01
Respiratory 0.981
NR-Aromatase 0.538
Antiviral Prediction
Antiviral Yes
Prediction 0.856718
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