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

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Chemoinformaics analysis of Dehydromillettone


Physiochemical Properties
Molecular Weight 376.364 nRot 0
Heavy Atom Molecular Weight 360.236 nRig 31
Exact Molecular Weight 376.095 nRing 6
Solubility: LogS -5.675 nHRing 4
Solubility: LogP 4.301 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 52.2207
nHD 0 BPOL 25.5993
Medicinal Chemistry Properties
QED 0.584
Synth 3.204
Natural Product Likeliness 1.998
NR-PPAR-gamma 0.237
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.994
Pgp-sub 0
HIA 0.004
CACO-2 -4.993
Distribution
MDCK 0.0000254
BBB 0.013
PPB 0.961244
VDSS 0.444
Metabolism
FU 0.0312519
CYP1A2-inh 0.816
CYP1A2-sub 0.388
CYP2c19-inh 0.915
CYP2c19-sub 0.111
CYP2c9-inh 0.864
CYP2c9-sub 0.902
CYP2d6-inh 0.175
CYP2d6-sub 0.848
CYP3a4-inh 0.805
CYP3a4-sub 0.165
Excretion
CL 4.35
T12 0.138
Toxicity
hERG 0.02
Ames 0.868
ROA 0.233
SkinSen 0.123
Carcinogencity 0.96
EI 0.02
Respiratory 0.785
NR-Aromatase 0.864
Antiviral Prediction
Antiviral Yes
Prediction 0.683433
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