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

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Chemoinformaics analysis of Dysomerithrine


Physiochemical Properties
Molecular Weight 313.397 nRot 1
Heavy Atom Molecular Weight 290.213 nRig 25
Exact Molecular Weight 313.168 nRing 5
Solubility: LogS -3.44 nHRing 3
Solubility: LogP 3.343 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 50.5722
nHD 0 BPOL 29.9918
Medicinal Chemistry Properties
QED 0.746
Synth 4.258
Natural Product Likeliness 1.964
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.99
Pgp-sub 0.051
HIA 0.001
CACO-2 -4.605
Distribution
MDCK 0.0000228
BBB 0.998
PPB 0.796305
VDSS 2.923
Metabolism
FU 0.117751
CYP1A2-inh 0.13
CYP1A2-sub 0.731
CYP2c19-inh 0.375
CYP2c19-sub 0.951
CYP2c9-inh 0.091
CYP2c9-sub 0.2
CYP2d6-inh 0.963
CYP2d6-sub 0.787
CYP3a4-inh 0.928
CYP3a4-sub 0.92
Excretion
CL 17.14
T12 0.176
Toxicity
hERG 0.05
Ames 0.693
ROA 0.417
SkinSen 0.028
Carcinogencity 0.948
EI 0.011
Respiratory 0.71
NR-Aromatase 0.131
Antiviral Prediction
Antiviral Yes
Prediction 0.561683
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