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

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Chemoinformaics analysis of Ampelopsin A


Physiochemical Properties
Molecular Weight 470.477 nRot 2
Heavy Atom Molecular Weight 448.301 nRig 32
Exact Molecular Weight 470.137 nRing 6
Solubility: LogS -3.716 nHRing 1
Solubility: LogP 3.381 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 4
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 7 APOL 67.0434
nHD 6 BPOL 23.8066
Medicinal Chemistry Properties
QED 0.251
Synth 4.025
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.387
Pgp-sub 0.001
HIA 0.812
CACO-2 -6.048
Distribution
MDCK 0.000005
BBB 0.013
PPB 0.959152
VDSS 0.838
Metabolism
FU 0.0482922
CYP1A2-inh 0.047
CYP1A2-sub 0.707
CYP2c19-inh 0.812
CYP2c19-sub 0.081
CYP2c9-inh 0.897
CYP2c9-sub 0.992
CYP2d6-inh 0.679
CYP2d6-sub 0.795
CYP3a4-inh 0.651
CYP3a4-sub 0.637
Excretion
CL 6.605
T12 0.372
Toxicity
hERG 0.095
Ames 0.433
ROA 0.882
SkinSen 0.89
Carcinogencity 0.057
EI 0.768
Respiratory 0.066
NR-Aromatase 0.969
Antiviral Prediction
Antiviral Yes
Prediction 0.649
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