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

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Chemoinformaics analysis of EPIPROGOITRIN


Physiochemical Properties
Molecular Weight 389.404 nRot 7
Heavy Atom Molecular Weight 370.252 nRig 10
Exact Molecular Weight 389.045 nRing 1
Solubility: LogS 0.038 nHRing 1
Solubility: LogP -1.784 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 11 APOL 45.9591
nHD 6 BPOL 31.6489
Medicinal Chemistry Properties
QED 0.089
Synth 4.817
Natural Product Likeliness 1.677
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.034
HIA 0.988
CACO-2 -5.937
Distribution
MDCK 0.000108263
BBB 0.321
PPB 0.557996
VDSS 0.356
Metabolism
FU 0.545176
CYP1A2-inh 0.003
CYP1A2-sub 0.028
CYP2c19-inh 0.012
CYP2c19-sub 0.05
CYP2c9-inh 0.001
CYP2c9-sub 0.81
CYP2d6-inh 0.003
CYP2d6-sub 0.117
CYP3a4-inh 0.005
CYP3a4-sub 0.002
Excretion
CL 0.879
T12 0.562
Toxicity
hERG 0.004
Ames 0.025
ROA 0.162
SkinSen 0.045
Carcinogencity 0.063
EI 0.008
Respiratory 0.55
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.865627
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A database of all the medicinal plants having PAN India presence.
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