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

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Chemoinformaics analysis of OCTADEC-9-EN-1-OL


Physiochemical Properties
Molecular Weight 268.485 nRot 15
Heavy Atom Molecular Weight 232.197 nRig 1
Exact Molecular Weight 268.277 nRing 0
Solubility: LogS 0.168 nHRing 0
Solubility: LogP -0.336 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 54.8665
nHD 1 BPOL 36.1155
Medicinal Chemistry Properties
QED 0.45
Synth 3.594
Natural Product Likeliness 0.933
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.442
HIA 0.032
CACO-2 -4.94
Distribution
MDCK 0.00205291
BBB 0.72
PPB 0.166334
VDSS 0.887
Metabolism
FU 0.733287
CYP1A2-inh 0.006
CYP1A2-sub 0.744
CYP2c19-inh 0.016
CYP2c19-sub 0.793
CYP2c9-inh 0.005
CYP2c9-sub 0.161
CYP2d6-inh 0.002
CYP2d6-sub 0.102
CYP3a4-inh 0.007
CYP3a4-sub 0.06
Excretion
CL 2.465
T12 0.843
Toxicity
hERG 0.011
Ames 0.131
ROA 0.08
SkinSen 0.238
Carcinogencity 0.338
EI 0.973
Respiratory 0.223
NR-Aromatase 0.029
Antiviral Prediction
Antiviral Yes
Prediction 0.619854
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A database of all the medicinal plants having PAN India presence.
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