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

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Chemoinformaics analysis of FLEMINGIN B


Physiochemical Properties
Molecular Weight 422.477 nRot 6
Heavy Atom Molecular Weight 396.269 nRig 20
Exact Molecular Weight 422.173 nRing 3
Solubility: LogS -3.094 nHRing 1
Solubility: LogP 5.809 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 63.8986
nHD 4 BPOL 28.6874
Medicinal Chemistry Properties
QED 0.217
Synth 3.719
Natural Product Likeliness 2.286
NR-PPAR-gamma 0.988
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.43
Pgp-sub 0.003
HIA 0.016
CACO-2 -5.023
Distribution
MDCK 0.0000199
BBB 0.003
PPB 1.03514
VDSS 0.618
Metabolism
FU 0.013807
CYP1A2-inh 0.923
CYP1A2-sub 0.171
CYP2c19-inh 0.673
CYP2c19-sub 0.063
CYP2c9-inh 0.828
CYP2c9-sub 0.836
CYP2d6-inh 0.932
CYP2d6-sub 0.168
CYP3a4-inh 0.719
CYP3a4-sub 0.153
Excretion
CL 9.512
T12 0.516
Toxicity
hERG 0.091
Ames 0.448
ROA 0.61
SkinSen 0.96
Carcinogencity 0.734
EI 0.9
Respiratory 0.695
NR-Aromatase 0.896
Antiviral Prediction
Antiviral Yes
Prediction 0.674602
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