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

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Chemoinformaics analysis of DODECAN-1-OL


Physiochemical Properties
Molecular Weight 186.339 nRot 10
Heavy Atom Molecular Weight 160.131 nRig 18
Exact Molecular Weight 186.198 nRing 0
Solubility: LogS -4.082 nHRing 0
Solubility: LogP 6.359 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 38.1786
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.209
Synth 5.269
Natural Product Likeliness 2.032
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.022
Pgp-sub 0.006
HIA 0.09
CACO-2 -5.185
Distribution
MDCK 0.0000246
BBB 0.005
PPB 0.942159
VDSS 1.309
Metabolism
FU 0.0188505
CYP1A2-inh 0.011
CYP1A2-sub 0.232
CYP2c19-inh 0.021
CYP2c19-sub 0.912
CYP2c9-inh 0.059
CYP2c9-sub 0.884
CYP2d6-inh 0.002
CYP2d6-sub 0.069
CYP3a4-inh 0.589
CYP3a4-sub 0.697
Excretion
CL 9.189
T12 0.032
Toxicity
hERG 0.001
Ames 0.004
ROA 0.917
SkinSen 0.038
Carcinogencity 0.354
EI 0.035
Respiratory 0.98
NR-Aromatase 0.717
Antiviral Prediction
Antiviral Yes
Prediction 0.535574
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A database of all the medicinal plants having PAN India presence.
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