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

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Chemoinformaics analysis of anislactone B


Physiochemical Properties
Molecular Weight 296.319 nRot 0
Heavy Atom Molecular Weight 276.159 nRig 19
Exact Molecular Weight 296.126 nRing 4
Solubility: LogS -4.006 nHRing 2
Solubility: LogP 1.026 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 43.1979
nHD 2 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.618
Synth 5.697
Natural Product Likeliness 3.209
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.113
HIA 0.012
CACO-2 -5.682
Distribution
MDCK 0.0000902
BBB 0.802
PPB 0.219281
VDSS 0.391
Metabolism
FU 0.692264
CYP1A2-inh 0.008
CYP1A2-sub 0.977
CYP2c19-inh 0.018
CYP2c19-sub 0.644
CYP2c9-inh 0.003
CYP2c9-sub 0.029
CYP2d6-inh 0.002
CYP2d6-sub 0.037
CYP3a4-inh 0.58
CYP3a4-sub 0.855
Excretion
CL 2.796
T12 0.088
Toxicity
hERG 0.013
Ames 0.344
ROA 0.059
SkinSen 0.385
Carcinogencity 0.998
EI 0.046
Respiratory 0.988
NR-Aromatase 0.951
Antiviral Prediction
Antiviral Yes
Prediction 0.793267
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