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

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Chemoinformaics analysis of 3-Epinobilin


Physiochemical Properties
Molecular Weight 346.423 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 18
Exact Molecular Weight 346.178 nRing 2
Solubility: LogS -3.283 nHRing 1
Solubility: LogP 1.429 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 54.7466
nHD 1 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.473
Synth 4.87
Natural Product Likeliness 3.474
NR-PPAR-gamma 0.822
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.984
CACO-2 -4.742
Distribution
MDCK 0.000015
BBB 0.349
PPB 0.886143
VDSS 0.668
Metabolism
FU 0.09655
CYP1A2-inh 0.057
CYP1A2-sub 0.124
CYP2c19-inh 0.714
CYP2c19-sub 0.2
CYP2c9-inh 0.658
CYP2c9-sub 0.158
CYP2d6-inh 0.24
CYP2d6-sub 0.164
CYP3a4-inh 0.742
CYP3a4-sub 0.238
Excretion
CL 8.124
T12 0.491
Toxicity
hERG 0.002
Ames 0.012
ROA 0.879
SkinSen 0.367
Carcinogencity 0.036
EI 0.031
Respiratory 0.915
NR-Aromatase 0.461
Antiviral Prediction
Antiviral Yes
Prediction 0.684002
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A database of all the medicinal plants having PAN India presence.
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