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

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Chemoinformaics analysis of 1-Octen-3-OL


Physiochemical Properties
Molecular Weight 128.215 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -1.746 nHRing 0
Solubility: LogP 2.559 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 1 No. of Arom Bond 0
nHA 1 APOL 24.8307
nHD 1 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.444
Synth 2.801
Natural Product Likeliness 2.081
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.021
HIA 0.011
CACO-2 -4.256
Distribution
MDCK 0.00003
BBB 0.998
PPB 0.642268
VDSS 1.048
Metabolism
FU 0.411718
CYP1A2-inh 0.403
CYP1A2-sub 0.887
CYP2c19-inh 0.112
CYP2c19-sub 0.808
CYP2c9-inh 0.05
CYP2c9-sub 0.887
CYP2d6-inh 0.012
CYP2d6-sub 0.624
CYP3a4-inh 0.038
CYP3a4-sub 0.236
Excretion
CL 7.65
T12 0.672
Toxicity
hERG 0.011
Ames 0.024
ROA 0.567
SkinSen 0.558
Carcinogencity 0.054
EI 0.985
Respiratory 0.26
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.956514
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A database of all the medicinal plants having PAN India presence.
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