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

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Chemoinformaics analysis of OBACUNONE


Physiochemical Properties
Molecular Weight 454.519 nRot 1
Heavy Atom Molecular Weight 424.279 nRig 32
Exact Molecular Weight 454.199 nRing 6
Solubility: LogS -4.355 nHRing 4
Solubility: LogP 3.751 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 63 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 69.0378
nHD 0 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.469
Synth 5.566
Natural Product Likeliness 3.234
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.022
CACO-2 -5.188
Distribution
MDCK 0.0000268
BBB 0.989
PPB 0.917825
VDSS 1.867
Metabolism
FU 0.11899
CYP1A2-inh 0.018
CYP1A2-sub 0.543
CYP2c19-inh 0.439
CYP2c19-sub 0.776
CYP2c9-inh 0.497
CYP2c9-sub 0.028
CYP2d6-inh 0.063
CYP2d6-sub 0.101
CYP3a4-inh 0.801
CYP3a4-sub 0.745
Excretion
CL 13.347
T12 0.085
Toxicity
hERG 0.004
Ames 0.03
ROA 0.991
SkinSen 0.036
Carcinogencity 0.777
EI 0.42
Respiratory 0.982
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.877086
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A database of all the medicinal plants having PAN India presence.
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