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

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Chemoinformaics analysis of 2-nonadecene (Z)


Physiochemical Properties
Molecular Weight 266.513 nRot 15
Heavy Atom Molecular Weight 228.209 nRig 1
Exact Molecular Weight 266.297 nRing 0
Solubility: LogS -6.77 nHRing 0
Solubility: LogP 8.499 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 57.0681
nHD 0 BPOL 38.1219
Medicinal Chemistry Properties
QED 0.213
Synth 1.922
Natural Product Likeliness 0.845
NR-PPAR-gamma 0.056
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -4.895
Distribution
MDCK 0.0000127
BBB 0.081
PPB 0.995828
VDSS 4.539
Metabolism
FU 0.0134396
CYP1A2-inh 0.174
CYP1A2-sub 0.192
CYP2c19-inh 0.313
CYP2c19-sub 0.065
CYP2c9-inh 0.096
CYP2c9-sub 0.962
CYP2d6-inh 0.433
CYP2d6-sub 0.166
CYP3a4-inh 0.248
CYP3a4-sub 0.053
Excretion
CL 4.144
T12 0.185
Toxicity
hERG 0.311
Ames 0.012
ROA 0.024
SkinSen 0.964
Carcinogencity 0.032
EI 0.964
Respiratory 0.473
NR-Aromatase 0.074
Antiviral Prediction
Antiviral Yes
Prediction 0.561978
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A database of all the medicinal plants having PAN India presence.
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