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

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Chemoinformaics analysis of Aurentiacin A


Physiochemical Properties
Molecular Weight 284.311 nRot 4
Heavy Atom Molecular Weight 268.183 nRig 14
Exact Molecular Weight 284.105 nRing 2
Solubility: LogS -3.998 nHRing 0
Solubility: LogP 3.553 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 42.2667
nHD 2 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.667
Synth 2.292
Natural Product Likeliness 1.004
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.816
Distribution
MDCK 0.000014
BBB 0.156
PPB 0.999611
VDSS 0.394
Metabolism
FU 0.00614769
CYP1A2-inh 0.978
CYP1A2-sub 0.705
CYP2c19-inh 0.659
CYP2c19-sub 0.08
CYP2c9-inh 0.8
CYP2c9-sub 0.94
CYP2d6-inh 0.743
CYP2d6-sub 0.653
CYP3a4-inh 0.755
CYP3a4-sub 0.222
Excretion
CL 9.957
T12 0.593
Toxicity
hERG 0.115
Ames 0.3
ROA 0.278
SkinSen 0.925
Carcinogencity 0.619
EI 0.977
Respiratory 0.476
NR-Aromatase 0.843
Antiviral Prediction
Antiviral Yes
Prediction 0.692681
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