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

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Chemoinformaics analysis of Oenothein A


Physiochemical Properties
Molecular Weight 2353.63 nRot 15
Heavy Atom Molecular Weight 2281.06 nRig 128
Exact Molecular Weight 2352.23 nRing 16
Solubility: LogS -1.614 nHRing 4
Solubility: LogP 1.549 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 12
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 240 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 168 No. of Aromatic Carbocycles 12
nHetero 66 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 102 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 72
No. of Oxygen atom 66 No. of Arom Bond 72
nHA 66 APOL 271.281
nHD 36 BPOL 111.291
Medicinal Chemistry Properties
QED 0.03
Synth 9.215
Natural Product Likeliness 0.683
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.06
Pgp-sub 0
HIA 1
CACO-2 -8.329
Distribution
MDCK 0.00000218
BBB 0
PPB 0.889788
VDSS -0.583
Metabolism
FU 12.2485
CYP1A2-inh 0.003
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.001
CYP2c9-inh 0.032
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.005
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 9.241
T12 0.998
Toxicity
hERG 0
Ames 0.004
ROA 0
SkinSen 0.98
Carcinogencity 0
EI 0.979
Respiratory 0
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.746468
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