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

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Chemoinformaics analysis of EPIVOLKENIN


Physiochemical Properties
Molecular Weight 287.268 nRot 3
Heavy Atom Molecular Weight 270.132 nRig 12
Exact Molecular Weight 287.1 nRing 2
Solubility: LogS -0.385 nHRing 1
Solubility: LogP -1.972 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 38.0895
nHD 5 BPOL 21.0965
Medicinal Chemistry Properties
QED 0.355
Synth 4.675
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.118
HIA 0.925
CACO-2 -5.636
Distribution
MDCK 0.00070178
BBB 0.342
PPB 0.0933759
VDSS 0.349
Metabolism
FU 0.808916
CYP1A2-inh 0.004
CYP1A2-sub 0.543
CYP2c19-inh 0.008
CYP2c19-sub 0.116
CYP2c9-inh 0
CYP2c9-sub 0.251
CYP2d6-inh 0
CYP2d6-sub 0.083
CYP3a4-inh 0.008
CYP3a4-sub 0.025
Excretion
CL 1.572
T12 0.768
Toxicity
hERG 0.002
Ames 0.597
ROA 0.747
SkinSen 0.038
Carcinogencity 0.28
EI 0.011
Respiratory 0.867
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.71769
OSADHI

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