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

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Chemoinformaics analysis of Oenothein B


Physiochemical Properties
Molecular Weight 1569.09 nRot 4
Heavy Atom Molecular Weight 1520.7 nRig 94
Exact Molecular Weight 1568.15 nRing 14
Solubility: LogS -2.23 nHRing 6
Solubility: LogP 2.348 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 160 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 112 No. of Aromatic Carbocycles 8
nHetero 44 No. of Aromatic Hetero Cycles 0
nBridge Head 9 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 68 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 44 No. of Arom Bond 48
nHA 44 APOL 180.854
nHD 24 BPOL 75.9299
Medicinal Chemistry Properties
QED 0.068
Synth 8.111
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.456
Pgp-sub 0
HIA 1
CACO-2 -7.631
Distribution
MDCK 0.00000589
BBB 0
PPB 0.967216
VDSS -0.033
Metabolism
FU 2.65075
CYP1A2-inh 0.001
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.007
CYP2c9-inh 0.076
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.021
CYP3a4-inh 0
CYP3a4-sub 0.001
Excretion
CL 9.181
T12 0.983
Toxicity
hERG 0.001
Ames 0.031
ROA 0
SkinSen 0.974
Carcinogencity 0.002
EI 0.951
Respiratory 0
NR-Aromatase 0.091
Antiviral Prediction
Antiviral Yes
Prediction 0.675938
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