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

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Chemoinformaics analysis of cis-Linalool oxide


Physiochemical Properties
Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 9
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.835 nHRing 1
Solubility: LogP 2.775 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.415
Synth 3.909
Natural Product Likeliness 3.61
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.431
Distribution
MDCK 0.0000235
BBB 0.976
PPB 0.52905
VDSS 1.679
Metabolism
FU 0.413841
CYP1A2-inh 0.106
CYP1A2-sub 0.491
CYP2c19-inh 0.054
CYP2c19-sub 0.913
CYP2c9-inh 0.041
CYP2c9-sub 0.421
CYP2d6-inh 0.008
CYP2d6-sub 0.887
CYP3a4-inh 0.046
CYP3a4-sub 0.337
Excretion
CL 16.98
T12 0.298
Toxicity
hERG 0.035
Ames 0.032
ROA 0.026
SkinSen 0.243
Carcinogencity 0.675
EI 0.972
Respiratory 0.932
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.944709
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