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

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Chemoinformaics analysis of Dysorone E


Physiochemical Properties
Molecular Weight 466.662 nRot 3
Heavy Atom Molecular Weight 424.326 nRig 28
Exact Molecular Weight 466.308 nRing 5
Solubility: LogS -4.761 nHRing 1
Solubility: LogP 4.117 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 81.3133
nHD 1 BPOL 45.6067
Medicinal Chemistry Properties
QED 0.561
Synth 5.499
Natural Product Likeliness 3.485
NR-PPAR-gamma 0.248
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.98
Pgp-sub 0
HIA 0.012
CACO-2 -4.928
Distribution
MDCK 0.0000176
BBB 0.994
PPB 0.946605
VDSS 1.414
Metabolism
FU 0.0342193
CYP1A2-inh 0.006
CYP1A2-sub 0.819
CYP2c19-inh 0.091
CYP2c19-sub 0.925
CYP2c9-inh 0.098
CYP2c9-sub 0.062
CYP2d6-inh 0.058
CYP2d6-sub 0.054
CYP3a4-inh 0.85
CYP3a4-sub 0.912
Excretion
CL 11.512
T12 0.057
Toxicity
hERG 0.004
Ames 0.043
ROA 0.51
SkinSen 0.029
Carcinogencity 0.59
EI 0.055
Respiratory 0.977
NR-Aromatase 0.898
Antiviral Prediction
Antiviral Yes
Prediction 0.692957
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