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

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Chemoinformaics analysis of Flemichin E


Physiochemical Properties
Molecular Weight 506.595 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 7
Exact Molecular Weight 506.23 nRing 5
Solubility: LogS -2.735 nHRing 3
Solubility: LogP 2.969 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 78.385
nHD 3 BPOL 40.185
Medicinal Chemistry Properties
QED 0.664
Synth 1.491
Natural Product Likeliness -0.008
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.256
Distribution
MDCK 0.0000428
BBB 0.964
PPB 0.579196
VDSS 2.828
Metabolism
FU 0.362215
CYP1A2-inh 0.956
CYP1A2-sub 0.291
CYP2c19-inh 0.842
CYP2c19-sub 0.53
CYP2c9-inh 0.337
CYP2c9-sub 0.239
CYP2d6-inh 0.022
CYP2d6-sub 0.199
CYP3a4-inh 0.02
CYP3a4-sub 0.448
Excretion
CL 9.044
T12 0.796
Toxicity
hERG 0.05
Ames 0.065
ROA 0.044
SkinSen 0.185
Carcinogencity 0.385
EI 0.963
Respiratory 0.046
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.90214
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