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

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Chemoinformaics analysis of Flemiwallichin A


Physiochemical Properties
Molecular Weight 422.477 nRot 6
Heavy Atom Molecular Weight 396.269 nRig 3
Exact Molecular Weight 422.173 nRing 3
Solubility: LogS -0.712 nHRing 1
Solubility: LogP -1.602 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 0.239
Synth 3.564
Natural Product Likeliness 0.58
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.574
HIA 0.287
CACO-2 -6.258
Distribution
MDCK 0.00527266
BBB 0.328
PPB 0.169545
VDSS 0.281
Metabolism
FU 0.690419
CYP1A2-inh 0.001
CYP1A2-sub 0.053
CYP2c19-inh 0.022
CYP2c19-sub 0.042
CYP2c9-inh 0.006
CYP2c9-sub 0.547
CYP2d6-inh 0.003
CYP2d6-sub 0.084
CYP3a4-inh 0.014
CYP3a4-sub 0.003
Excretion
CL 1.57
T12 0.877
Toxicity
hERG 0.003
Ames 0.036
ROA 0.012
SkinSen 0.297
Carcinogencity 0.017
EI 0.983
Respiratory 0.05
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.74309
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