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

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Chemoinformaics analysis of Dtxsid90987199


Physiochemical Properties
Molecular Weight 420.502 nRot 2
Heavy Atom Molecular Weight 388.246 nRig 26
Exact Molecular Weight 420.215 nRing 5
Solubility: LogS -2.741 nHRing 1
Solubility: LogP 0.412 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 65.3614
nHD 4 BPOL 35.5746
Medicinal Chemistry Properties
QED 0.461
Synth 5.362
Natural Product Likeliness 2.597
NR-PPAR-gamma 0.792
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.999
HIA 0.247
CACO-2 -6.243
Distribution
MDCK 0.0000257
BBB 0.592
PPB 0.638225
VDSS 0.789
Metabolism
FU 0.249155
CYP1A2-inh 0.004
CYP1A2-sub 0.883
CYP2c19-inh 0.007
CYP2c19-sub 0.137
CYP2c9-inh 0.011
CYP2c9-sub 0.079
CYP2d6-inh 0.002
CYP2d6-sub 0.048
CYP3a4-inh 0.693
CYP3a4-sub 0.216
Excretion
CL 7.834
T12 0.232
Toxicity
hERG 0.075
Ames 0.01
ROA 0.915
SkinSen 0.235
Carcinogencity 0.904
EI 0.012
Respiratory 0.98
NR-Aromatase 0.94
Antiviral Prediction
Antiviral Yes
Prediction 0.692879
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