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

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Chemoinformaics analysis of 2-Undecanol


Physiochemical Properties
Molecular Weight 172.312 nRot 8
Heavy Atom Molecular Weight 148.12 nRig 1
Exact Molecular Weight 172.183 nRing 0
Solubility: LogS -1.697 nHRing 0
Solubility: LogP 2.111 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 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 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 1 No. of Arom Bond 0
nHA 1 APOL 35.175
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.542
Synth 2.278
Natural Product Likeliness 0.404
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.188
Distribution
MDCK 0.0000307
BBB 0.994
PPB 0.311862
VDSS 1.077
Metabolism
FU 0.734143
CYP1A2-inh 0.891
CYP1A2-sub 0.767
CYP2c19-inh 0.352
CYP2c19-sub 0.835
CYP2c9-inh 0.042
CYP2c9-sub 0.183
CYP2d6-inh 0.016
CYP2d6-sub 0.303
CYP3a4-inh 0.023
CYP3a4-sub 0.357
Excretion
CL 8.885
T12 0.658
Toxicity
hERG 0.022
Ames 0.014
ROA 0.039
SkinSen 0.367
Carcinogencity 0.084
EI 0.988
Respiratory 0.31
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.612759
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A database of all the medicinal plants having PAN India presence.
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