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

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Chemoinformaics analysis of (E)-2-Octadecene


Physiochemical Properties
Molecular Weight 252.486 nRot 14
Heavy Atom Molecular Weight 216.198 nRig 1
Exact Molecular Weight 252.282 nRing 0
Solubility: LogS -7.088 nHRing 0
Solubility: LogP 8.541 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.0645
nHD 0 BPOL 36.1155
Medicinal Chemistry Properties
QED 0.23
Synth 1.948
Natural Product Likeliness 0.892
NR-PPAR-gamma 0.045
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -4.869
Distribution
MDCK 0.0000108
BBB 0.106
PPB 1.0003
VDSS 5.582
Metabolism
FU 0.0163814
CYP1A2-inh 0.27
CYP1A2-sub 0.185
CYP2c19-inh 0.362
CYP2c19-sub 0.061
CYP2c9-inh 0.113
CYP2c9-sub 0.964
CYP2d6-inh 0.48
CYP2d6-sub 0.078
CYP3a4-inh 0.237
CYP3a4-sub 0.044
Excretion
CL 3.961
T12 0.063
Toxicity
hERG 0.131
Ames 0.003
ROA 0.014
SkinSen 0.96
Carcinogencity 0.025
EI 0.938
Respiratory 0.273
NR-Aromatase 0.083
Antiviral Prediction
Antiviral Yes
Prediction 0.649809
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A database of all the medicinal plants having PAN India presence.
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