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

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Chemoinformaics analysis of FLEMINGIN A


Physiochemical Properties
Molecular Weight 406.478 nRot 6
Heavy Atom Molecular Weight 380.27 nRig 20
Exact Molecular Weight 406.178 nRing 3
Solubility: LogS -3.515 nHRing 1
Solubility: LogP 5.905 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 12
nHA 5 APOL 63.0966
nHD 3 BPOL 28.6874
Medicinal Chemistry Properties
QED 0.251
Synth 3.564
Natural Product Likeliness 2.303
NR-PPAR-gamma 0.987
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.954
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.976
Distribution
MDCK 0.0000202
BBB 0.006
PPB 1.03163
VDSS 0.69
Metabolism
FU 0.0132168
CYP1A2-inh 0.924
CYP1A2-sub 0.178
CYP2c19-inh 0.83
CYP2c19-sub 0.1
CYP2c9-inh 0.862
CYP2c9-sub 0.902
CYP2d6-inh 0.959
CYP2d6-sub 0.211
CYP3a4-inh 0.786
CYP3a4-sub 0.181
Excretion
CL 9.711
T12 0.355
Toxicity
hERG 0.13
Ames 0.221
ROA 0.69
SkinSen 0.951
Carcinogencity 0.711
EI 0.866
Respiratory 0.828
NR-Aromatase 0.887
Antiviral Prediction
Antiviral Yes
Prediction 0.575917
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