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

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Chemoinformaics analysis of Milletenone


Physiochemical Properties
Molecular Weight 328.32 nRot 5
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -4.798 nHRing 1
Solubility: LogP 2.784 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 45.5407
nHD 1 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.6
Synth 2.078
Natural Product Likeliness -0.133
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.217
Pgp-sub 0
HIA 0.002
CACO-2 -4.688
Distribution
MDCK 0.0000666
BBB 0.446
PPB 0.917602
VDSS 0.965
Metabolism
FU 0.0555671
CYP1A2-inh 0.979
CYP1A2-sub 0.805
CYP2c19-inh 0.976
CYP2c19-sub 0.366
CYP2c9-inh 0.921
CYP2c9-sub 0.903
CYP2d6-inh 0.933
CYP2d6-sub 0.892
CYP3a4-inh 0.967
CYP3a4-sub 0.314
Excretion
CL 12.978
T12 0.374
Toxicity
hERG 0.175
Ames 0.571
ROA 0.114
SkinSen 0.179
Carcinogencity 0.878
EI 0.559
Respiratory 0.828
NR-Aromatase 0.11
Antiviral Prediction
Antiviral Yes
Prediction 0.754541
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