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

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Chemoinformaics analysis of EPOXYSUBEROSIN


Physiochemical Properties
Molecular Weight 246.262 nRot 2
Heavy Atom Molecular Weight 232.15 nRig 15
Exact Molecular Weight 246.089 nRing 3
Solubility: LogS -3.239 nHRing 2
Solubility: LogP 2.193 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 35.9231
nHD 0 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.603
Synth 2.985
Natural Product Likeliness 1.12
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.089
Pgp-sub 0.117
HIA 0.004
CACO-2 -4.707
Distribution
MDCK 0.0000234
BBB 0.088
PPB 0.789867
VDSS 0.968
Metabolism
FU 0.206476
CYP1A2-inh 0.916
CYP1A2-sub 0.937
CYP2c19-inh 0.233
CYP2c19-sub 0.825
CYP2c9-inh 0.12
CYP2c9-sub 0.646
CYP2d6-inh 0.391
CYP2d6-sub 0.839
CYP3a4-inh 0.03
CYP3a4-sub 0.479
Excretion
CL 9.659
T12 0.367
Toxicity
hERG 0.021
Ames 0.088
ROA 0.129
SkinSen 0.076
Carcinogencity 0.418
EI 0.239
Respiratory 0.612
NR-Aromatase 0.183
Antiviral Prediction
Antiviral Yes
Prediction 0.627421
OSADHI

A database of all the medicinal plants having PAN India presence.
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