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

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Chemoinformaics analysis of Angeloylgomisin H


Physiochemical Properties
Molecular Weight 500.588 nRot 7
Heavy Atom Molecular Weight 464.3 nRig 20
Exact Molecular Weight 500.241 nRing 3
Solubility: LogS -4.925 nHRing 0
Solubility: LogP 3.906 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 77.1805
nHD 1 BPOL 47.3995
Medicinal Chemistry Properties
QED 0.331
Synth 3.785
Natural Product Likeliness 1.725
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.993
Pgp-sub 0.003
HIA 0.027
CACO-2 -4.889
Distribution
MDCK 0.000023
BBB 0.039
PPB 0.724501
VDSS 0.724
Metabolism
FU 0.305038
CYP1A2-inh 0.091
CYP1A2-sub 0.98
CYP2c19-inh 0.542
CYP2c19-sub 0.919
CYP2c9-inh 0.48
CYP2c9-sub 0.893
CYP2d6-inh 0.007
CYP2d6-sub 0.876
CYP3a4-inh 0.838
CYP3a4-sub 0.799
Excretion
CL 6.495
T12 0.181
Toxicity
hERG 0.035
Ames 0.019
ROA 0.391
SkinSen 0.24
Carcinogencity 0.021
EI 0.069
Respiratory 0.46
NR-Aromatase 0.854
Antiviral Prediction
Antiviral Yes
Prediction 0.887852
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