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

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Chemoinformaics analysis of Daturametelin F


Physiochemical Properties
Molecular Weight 616.748 nRot 6
Heavy Atom Molecular Weight 568.364 nRig 34
Exact Molecular Weight 616.325 nRing 6
Solubility: LogS -3.962 nHRing 2
Solubility: LogP 1.422 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 92 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 96.8061
nHD 5 BPOL 55.0979
Medicinal Chemistry Properties
QED 0.279
Synth 5.655
Natural Product Likeliness 3.109
NR-PPAR-gamma 0.166
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.912
Pgp-sub 0.868
HIA 0.96
CACO-2 -5.155
Distribution
MDCK 0.000036
BBB 0.093
PPB 0.835503
VDSS 0.546
Metabolism
FU 0.0737179
CYP1A2-inh 0.001
CYP1A2-sub 0.17
CYP2c19-inh 0.005
CYP2c19-sub 0.832
CYP2c9-inh 0.002
CYP2c9-sub 0.112
CYP2d6-inh 0.001
CYP2d6-sub 0.139
CYP3a4-inh 0.197
CYP3a4-sub 0.695
Excretion
CL 1.92
T12 0.307
Toxicity
hERG 0.381
Ames 0.028
ROA 0.262
SkinSen 0.032
Carcinogencity 0.22
EI 0.004
Respiratory 0.755
NR-Aromatase 0.698
Antiviral Prediction
Antiviral Yes
Prediction 0.822385
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