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

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Chemoinformaics analysis of Undecane


Physiochemical Properties
Molecular Weight 156.313 nRot 8
Heavy Atom Molecular Weight 132.121 nRig 0
Exact Molecular Weight 156.188 nRing 0
Solubility: LogS -4.732 nHRing 0
Solubility: LogP 4.219 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 34.373
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.547
Synth 2.901
Natural Product Likeliness 1.196
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.25
Distribution
MDCK 0.0000137
BBB 0.844
PPB 0.941656
VDSS 1.977
Metabolism
FU 0.0497781
CYP1A2-inh 0.765
CYP1A2-sub 0.74
CYP2c19-inh 0.102
CYP2c19-sub 0.947
CYP2c9-inh 0.494
CYP2c9-sub 0.187
CYP2d6-inh 0.01
CYP2d6-sub 0.137
CYP3a4-inh 0.187
CYP3a4-sub 0.536
Excretion
CL 12.808
T12 0.262
Toxicity
hERG 0.011
Ames 0.008
ROA 0.05
SkinSen 0.044
Carcinogencity 0.056
EI 0.993
Respiratory 0.06
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.7605
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A database of all the medicinal plants having PAN India presence.
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