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

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Chemoinformaics analysis of Cyclonona Siloxanes Cyclo Octa Siloxane


Physiochemical Properties
Molecular Weight 2150.5 nRot 0
Heavy Atom Molecular Weight 1975.1 nRig 58
Exact Molecular Weight 2146.54 nRing 1
Solubility: LogS -15.126 nHRing 1
Solubility: LogP 21.128 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 290 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 116 No. of Aromatic Carbocycles 0
nHetero 58 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 174 No. of Saturated Hetero Cycles 1
No. of Carbon atom 58 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 29 No. of Arom Bond 0
nHA 29 APOL 396.51
nHD 0 BPOL 672.662
Medicinal Chemistry Properties
QED 0.204
Synth 6.681
Natural Product Likeliness 0.003
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -8.504
Distribution
MDCK 0.00538976
BBB 0
PPB 2.31696
VDSS 11.328
Metabolism
FU 420.236
CYP1A2-inh 0.007
CYP1A2-sub 0.948
CYP2c19-inh 0.316
CYP2c19-sub 0.999
CYP2c9-inh 0.117
CYP2c9-sub 1
CYP2d6-inh 0
CYP2d6-sub 0.993
CYP3a4-inh 0.181
CYP3a4-sub 0.002
Excretion
CL 0.258
T12 0
Toxicity
hERG 0.067
Ames 0
ROA 0
SkinSen 0.992
Carcinogencity 0
EI 0.993
Respiratory 0
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.779565
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