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

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Chemoinformaics analysis of asteriscunolide


Physiochemical Properties
Molecular Weight 246.306 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 15
Exact Molecular Weight 246.126 nRing 2
Solubility: LogS -3.556 nHRing 1
Solubility: LogP 3.459 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 39.4583
nHD 0 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.764
Synth 4.714
Natural Product Likeliness 1.649
NR-PPAR-gamma 0.209
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.725
Distribution
MDCK 0.0000255
BBB 0.009
PPB 0.932492
VDSS 1.456
Metabolism
FU 0.0728194
CYP1A2-inh 0.762
CYP1A2-sub 0.847
CYP2c19-inh 0.457
CYP2c19-sub 0.375
CYP2c9-inh 0.464
CYP2c9-sub 0.793
CYP2d6-inh 0.796
CYP2d6-sub 0.587
CYP3a4-inh 0.041
CYP3a4-sub 0.256
Excretion
CL 7.756
T12 0.424
Toxicity
hERG 0.008
Ames 0.012
ROA 0.382
SkinSen 0.915
Carcinogencity 0.891
EI 0.461
Respiratory 0.93
NR-Aromatase 0.521
Antiviral Prediction
Antiviral Yes
Prediction 0.785629
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