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

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Chemoinformaics analysis of Arnottianamide


Physiochemical Properties
Molecular Weight 381.384 nRot 5
Heavy Atom Molecular Weight 362.232 nRig 22
Exact Molecular Weight 381.121 nRing 4
Solubility: LogS -5.089 nHRing 1
Solubility: LogP 3.292 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 53.6511
nHD 1 BPOL 28.5829
Medicinal Chemistry Properties
QED 0.681
Synth 2.812
Natural Product Likeliness 1.053
NR-PPAR-gamma 0.925
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.008
HIA 0.004
CACO-2 -4.65
Distribution
MDCK 0.0000528
BBB 0.075
PPB 0.930219
VDSS 0.924
Metabolism
FU 0.0337532
CYP1A2-inh 0.945
CYP1A2-sub 0.891
CYP2c19-inh 0.886
CYP2c19-sub 0.52
CYP2c9-inh 0.712
CYP2c9-sub 0.898
CYP2d6-inh 0.922
CYP2d6-sub 0.9
CYP3a4-inh 0.849
CYP3a4-sub 0.445
Excretion
CL 11.916
T12 0.306
Toxicity
hERG 0.071
Ames 0.724
ROA 0.072
SkinSen 0.792
Carcinogencity 0.904
EI 0.032
Respiratory 0.422
NR-Aromatase 0.681
Antiviral Prediction
Antiviral Yes
Prediction 0.877155
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