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

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Chemoinformaics analysis of Undecenol


Physiochemical Properties
Molecular Weight 170.296 nRot 8
Heavy Atom Molecular Weight 148.12 nRig 29
Exact Molecular Weight 170.167 nRing 0
Solubility: LogS -4.196 nHRing 0
Solubility: LogP 3.587 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 1 No. of Arom Bond 0
nHA 1 APOL 33.8414
nHD 1 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.456
Synth 6.084
Natural Product Likeliness 0.97
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.872
HIA 0.742
CACO-2 -5.109
Distribution
MDCK 0.00000586
BBB 0.265
PPB 0.837735
VDSS 0.762
Metabolism
FU 0.0740818
CYP1A2-inh 0.003
CYP1A2-sub 0.09
CYP2c19-inh 0.122
CYP2c19-sub 0.928
CYP2c9-inh 0.24
CYP2c9-sub 0.166
CYP2d6-inh 0.012
CYP2d6-sub 0.586
CYP3a4-inh 0.938
CYP3a4-sub 0.911
Excretion
CL 9.87
T12 0.673
Toxicity
hERG 0.009
Ames 0.017
ROA 0.844
SkinSen 0.027
Carcinogencity 0.428
EI 0.004
Respiratory 0.055
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.746363
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A database of all the medicinal plants having PAN India presence.
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