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

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Chemoinformaics analysis of 1-Octene


Physiochemical Properties
Molecular Weight 112.216 nRot 5
Heavy Atom Molecular Weight 96.088 nRig 17
Exact Molecular Weight 112.125 nRing 0
Solubility: LogS -1.799 nHRing 0
Solubility: LogP 2.253 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 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 16 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 24.0287
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.915
Synth 2.775
Natural Product Likeliness 1.18
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.028
HIA 0.006
CACO-2 -4.547
Distribution
MDCK 0.0000161
BBB 0.982
PPB 0.815502
VDSS 2.049
Metabolism
FU 0.146737
CYP1A2-inh 0.135
CYP1A2-sub 0.962
CYP2c19-inh 0.259
CYP2c19-sub 0.908
CYP2c9-inh 0.066
CYP2c9-sub 0.766
CYP2d6-inh 0.735
CYP2d6-sub 0.924
CYP3a4-inh 0.021
CYP3a4-sub 0.904
Excretion
CL 16.388
T12 0.893
Toxicity
hERG 0.522
Ames 0.197
ROA 0.653
SkinSen 0.906
Carcinogencity 0.141
EI 0.012
Respiratory 0.698
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.954189
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A database of all the medicinal plants having PAN India presence.
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