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

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Chemoinformaics analysis of 1,4-Cyclooctadiene


Physiochemical Properties
Molecular Weight 108.184 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 8
Exact Molecular Weight 108.094 nRing 1
Solubility: LogS -2.763 nHRing 0
Solubility: LogP 1.088 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 21.3615
nHD 0 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.418
Synth 3.077
Natural Product Likeliness 1.374
NR-PPAR-gamma 0.371
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.017
CACO-2 -4.847
Distribution
MDCK 0.0000475
BBB 0.889
PPB 0.899682
VDSS 1.998
Metabolism
FU 0.0560637
CYP1A2-inh 0.827
CYP1A2-sub 0.929
CYP2c19-inh 0.37
CYP2c19-sub 0.684
CYP2c9-inh 0.075
CYP2c9-sub 0.901
CYP2d6-inh 0.28
CYP2d6-sub 0.929
CYP3a4-inh 0.043
CYP3a4-sub 0.185
Excretion
CL 6.213
T12 0.908
Toxicity
hERG 0.035
Ames 0.848
ROA 0.03
SkinSen 0.95
Carcinogencity 0.854
EI 0.987
Respiratory 0.778
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.935999
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