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

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Chemoinformaics analysis of Amentoflavone


Physiochemical Properties
Molecular Weight 538.464 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 36
Exact Molecular Weight 538.09 nRing 6
Solubility: LogS -4.576 nHRing 2
Solubility: LogP 6.003 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 32
No. of Oxygen atom 10 No. of Arom Bond 34
nHA 10 APOL 70.1223
nHD 6 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.177
Synth 3.038
Natural Product Likeliness 1.234
NR-PPAR-gamma 0.978
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.02
Pgp-sub 0.016
HIA 0.672
CACO-2 -5.263
Distribution
MDCK 0.000008
BBB 0.001
PPB 0.969162
VDSS 0.479
Metabolism
FU 0.0467424
CYP1A2-inh 0.92
CYP1A2-sub 0.109
CYP2c19-inh 0.589
CYP2c19-sub 0.033
CYP2c9-inh 0.542
CYP2c9-sub 0.89
CYP2d6-inh 0.109
CYP2d6-sub 0.422
CYP3a4-inh 0.202
CYP3a4-sub 0.058
Excretion
CL 3.819
T12 0.638
Toxicity
hERG 0.096
Ames 0.258
ROA 0.068
SkinSen 0.902
Carcinogencity 0.042
EI 0.903
Respiratory 0.035
NR-Aromatase 0.981
Antiviral Prediction
Antiviral Yes
Prediction 0.688359
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