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

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Chemoinformaics analysis of 1,8-OCTANEDIOL


Physiochemical Properties
Molecular Weight 146.23 nRot 7
Heavy Atom Molecular Weight 128.086 nRig 0
Exact Molecular Weight 146.131 nRing 0
Solubility: LogS -0.528 nHRing 0
Solubility: LogP 1.06 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 26.9663
nHD 2 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.532
Synth 1.635
Natural Product Likeliness 0.62
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.014
Pgp-sub 0.01
HIA 0.008
CACO-2 -4.412
Distribution
MDCK 0.00004
BBB 0.814
PPB 0.312934
VDSS 0.798
Metabolism
FU 0.660401
CYP1A2-inh 0.099
CYP1A2-sub 0.389
CYP2c19-inh 0.031
CYP2c19-sub 0.067
CYP2c9-inh 0.021
CYP2c9-sub 0.221
CYP2d6-inh 0.003
CYP2d6-sub 0.062
CYP3a4-inh 0.01
CYP3a4-sub 0.098
Excretion
CL 8.462
T12 0.822
Toxicity
hERG 0.054
Ames 0.007
ROA 0.033
SkinSen 0.892
Carcinogencity 0.21
EI 0.992
Respiratory 0.032
NR-Aromatase 0.063
Antiviral Prediction
Antiviral No
Prediction 0.938157
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A database of all the medicinal plants having PAN India presence.
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