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

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Chemoinformaics analysis of 9-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 -6.968 nHRing 0
Solubility: LogP 8.46 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 1.776
Natural Product Likeliness 0.716
NR-PPAR-gamma 0.089
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.85
Distribution
MDCK 0.0000116
BBB 0.057
PPB 1.00183
VDSS 5.108
Metabolism
FU 0.0114313
CYP1A2-inh 0.272
CYP1A2-sub 0.189
CYP2c19-inh 0.374
CYP2c19-sub 0.064
CYP2c9-inh 0.125
CYP2c9-sub 0.965
CYP2d6-inh 0.506
CYP2d6-sub 0.121
CYP3a4-inh 0.273
CYP3a4-sub 0.042
Excretion
CL 3.133
T12 0.186
Toxicity
hERG 0.208
Ames 0.002
ROA 0.017
SkinSen 0.957
Carcinogencity 0.03
EI 0.931
Respiratory 0.189
NR-Aromatase 0.054
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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