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

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Chemoinformaics analysis of Acronylin


Physiochemical Properties
Molecular Weight 250.294 nRot 4
Heavy Atom Molecular Weight 232.15 nRig 8
Exact Molecular Weight 250.121 nRing 1
Solubility: LogS -2.906 nHRing 0
Solubility: LogP 3.445 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 38.5903
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.637
Synth 2.663
Natural Product Likeliness 1.918
NR-PPAR-gamma 0.533
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.023
Pgp-sub 0.019
HIA 0.019
CACO-2 -4.675
Distribution
MDCK 0.0000141
BBB 0.06
PPB 0.955294
VDSS 0.886
Metabolism
FU 0.0652973
CYP1A2-inh 0.951
CYP1A2-sub 0.865
CYP2c19-inh 0.663
CYP2c19-sub 0.212
CYP2c9-inh 0.598
CYP2c9-sub 0.869
CYP2d6-inh 0.839
CYP2d6-sub 0.397
CYP3a4-inh 0.415
CYP3a4-sub 0.207
Excretion
CL 12.882
T12 0.568
Toxicity
hERG 0.012
Ames 0.059
ROA 0.455
SkinSen 0.571
Carcinogencity 0.078
EI 0.904
Respiratory 0.502
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.613562
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A database of all the medicinal plants having PAN India presence.
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