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

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Chemoinformaics analysis of HALLACTONE B


Physiochemical Properties
Molecular Weight 440.47 nRot 3
Heavy Atom Molecular Weight 416.278 nRig 27
Exact Molecular Weight 440.114 nRing 6
Solubility: LogS -4.031 nHRing 4
Solubility: LogP 0.734 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 59.521
nHD 1 BPOL 39.413
Medicinal Chemistry Properties
QED 0.456
Synth 6.207
Natural Product Likeliness 3.077
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.992
Pgp-sub 0.463
HIA 0.195
CACO-2 -5.435
Distribution
MDCK 0.0000149
BBB 0.952
PPB 0.308704
VDSS 1.185
Metabolism
FU 0.592617
CYP1A2-inh 0.002
CYP1A2-sub 0.987
CYP2c19-inh 0.018
CYP2c19-sub 0.771
CYP2c9-inh 0.011
CYP2c9-sub 0.025
CYP2d6-inh 0.003
CYP2d6-sub 0.061
CYP3a4-inh 0.318
CYP3a4-sub 0.917
Excretion
CL 1.746
T12 0.065
Toxicity
hERG 0.022
Ames 0.473
ROA 0.889
SkinSen 0.023
Carcinogencity 0.179
EI 0.02
Respiratory 0.907
NR-Aromatase 0.075
Antiviral Prediction
Antiviral Yes
Prediction 0.714176
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