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

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Chemoinformaics analysis of EPOXYBERGAMOTTIN


Physiochemical Properties
Molecular Weight 354.402 nRot 6
Heavy Atom Molecular Weight 332.226 nRig 20
Exact Molecular Weight 354.147 nRing 4
Solubility: LogS -4.832 nHRing 3
Solubility: LogP 5.211 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 53.7494
nHD 0 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.361
Synth 3.425
Natural Product Likeliness 2.004
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.974
Pgp-sub 0.827
HIA 0.004
CACO-2 -4.781
Distribution
MDCK 0.0000205
BBB 0.008
PPB 0.892766
VDSS 1.717
Metabolism
FU 0.0781494
CYP1A2-inh 0.962
CYP1A2-sub 0.634
CYP2c19-inh 0.749
CYP2c19-sub 0.173
CYP2c9-inh 0.703
CYP2c9-sub 0.788
CYP2d6-inh 0.599
CYP2d6-sub 0.816
CYP3a4-inh 0.535
CYP3a4-sub 0.358
Excretion
CL 10.453
T12 0.094
Toxicity
hERG 0.081
Ames 0.035
ROA 0.529
SkinSen 0.1
Carcinogencity 0.753
EI 0.105
Respiratory 0.856
NR-Aromatase 0.497
Antiviral Prediction
Antiviral Yes
Prediction 0.581301
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A database of all the medicinal plants having PAN India presence.
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