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

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Chemoinformaics analysis of Ophiopogonone A


Physiochemical Properties
Molecular Weight 326.304 nRot 2
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 326.079 nRing 4
Solubility: LogS -3.607 nHRing 2
Solubility: LogP 3.394 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 44.2071
nHD 2 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.753
Synth 2.656
Natural Product Likeliness 1.226
NR-PPAR-gamma 0.93
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.593
HIA 0.004
CACO-2 -4.844
Distribution
MDCK 0.0000201
BBB 0.017
PPB 1.00057
VDSS 0.507
Metabolism
FU 0.0132459
CYP1A2-inh 0.934
CYP1A2-sub 0.253
CYP2c19-inh 0.949
CYP2c19-sub 0.064
CYP2c9-inh 0.889
CYP2c9-sub 0.818
CYP2d6-inh 0.933
CYP2d6-sub 0.679
CYP3a4-inh 0.843
CYP3a4-sub 0.23
Excretion
CL 13.174
T12 0.578
Toxicity
hERG 0.026
Ames 0.186
ROA 0.364
SkinSen 0.907
Carcinogencity 0.755
EI 0.9
Respiratory 0.113
NR-Aromatase 0.154
Antiviral Prediction
Antiviral Yes
Prediction 0.850871
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