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

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Chemoinformaics analysis of Aguerin B


Physiochemical Properties
Molecular Weight 330.38 nRot 2
Heavy Atom Molecular Weight 308.204 nRig 21
Exact Molecular Weight 330.147 nRing 3
Solubility: LogS -2.977 nHRing 1
Solubility: LogP 1.204 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 50.4094
nHD 1 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.477
Synth 4.867
Natural Product Likeliness 3.39
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0
HIA 0.045
CACO-2 -4.972
Distribution
MDCK 0.0001058
BBB 0.055
PPB 0.727625
VDSS 1.174
Metabolism
FU 0.348419
CYP1A2-inh 0.151
CYP1A2-sub 0.075
CYP2c19-inh 0.052
CYP2c19-sub 0.242
CYP2c9-inh 0.424
CYP2c9-sub 0.051
CYP2d6-inh 0.007
CYP2d6-sub 0.078
CYP3a4-inh 0.335
CYP3a4-sub 0.182
Excretion
CL 11.077
T12 0.444
Toxicity
hERG 0.236
Ames 0.025
ROA 0.866
SkinSen 0.281
Carcinogencity 0.156
EI 0.156
Respiratory 0.97
NR-Aromatase 0.938
Antiviral Prediction
Antiviral Yes
Prediction 0.684248
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