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

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Chemoinformaics analysis of 1,4-Eicosadiene


Physiochemical Properties
Molecular Weight 278.524 nRot 16
Heavy Atom Molecular Weight 240.22 nRig 2
Exact Molecular Weight 278.297 nRing 0
Solubility: LogS -6.997 nHRing 0
Solubility: LogP 8.863 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 58.7381
nHD 0 BPOL 38.1219
Medicinal Chemistry Properties
QED 0.201
Synth 2.225
Natural Product Likeliness 1.194
NR-PPAR-gamma 0.116
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.012
CACO-2 -4.911
Distribution
MDCK 0.0000124
BBB 0.076
PPB 1.00839
VDSS 4.691
Metabolism
FU 0.00668418
CYP1A2-inh 0.228
CYP1A2-sub 0.181
CYP2c19-inh 0.388
CYP2c19-sub 0.057
CYP2c9-inh 0.122
CYP2c9-sub 0.967
CYP2d6-inh 0.575
CYP2d6-sub 0.507
CYP3a4-inh 0.497
CYP3a4-sub 0.046
Excretion
CL 3.269
T12 0.157
Toxicity
hERG 0.144
Ames 0.009
ROA 0.011
SkinSen 0.973
Carcinogencity 0.05
EI 0.945
Respiratory 0.261
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.58701
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