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

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Chemoinformaics analysis of Juncusyl ester B


Physiochemical Properties
Molecular Weight 238.239 nRot 5
Heavy Atom Molecular Weight 224.127 nRig 8
Exact Molecular Weight 238.084 nRing 1
Solubility: LogS -0.612 nHRing 0
Solubility: LogP 0.686 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 33.3851
nHD 3 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.507
Synth 2.296
Natural Product Likeliness 1.212
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.554
CACO-2 -4.778
Distribution
MDCK 0.000622561
BBB 0.548
PPB 0.274259
VDSS 0.627
Metabolism
FU 0.720047
CYP1A2-inh 0.158
CYP1A2-sub 0.044
CYP2c19-inh 0.04
CYP2c19-sub 0.079
CYP2c9-inh 0.036
CYP2c9-sub 0.25
CYP2d6-inh 0.006
CYP2d6-sub 0.262
CYP3a4-inh 0.045
CYP3a4-sub 0.218
Excretion
CL 7.952
T12 0.959
Toxicity
hERG 0.043
Ames 0.029
ROA 0.203
SkinSen 0.887
Carcinogencity 0.514
EI 0.282
Respiratory 0.079
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.622763
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