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

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Chemoinformaics analysis of Decan-1-ol


Physiochemical Properties
Molecular Weight 158.285 nRot 8
Heavy Atom Molecular Weight 136.109 nRig 0
Exact Molecular Weight 158.167 nRing 0
Solubility: LogS -3.391 nHRing 0
Solubility: LogP 3.892 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 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 10 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 32.1714
nHD 1 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.538
Synth 1.6
Natural Product Likeliness 0.682
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.017
HIA 0.003
CACO-2 -4.362
Distribution
MDCK 0.0000234
BBB 0.948
PPB 0.909407
VDSS 1.379
Metabolism
FU 0.0879549
CYP1A2-inh 0.91
CYP1A2-sub 0.413
CYP2c19-inh 0.344
CYP2c19-sub 0.087
CYP2c9-inh 0.255
CYP2c9-sub 0.827
CYP2d6-inh 0.009
CYP2d6-sub 0.085
CYP3a4-inh 0.041
CYP3a4-sub 0.083
Excretion
CL 8.137
T12 0.502
Toxicity
hERG 0.089
Ames 0.007
ROA 0.048
SkinSen 0.916
Carcinogencity 0.074
EI 0.977
Respiratory 0.285
NR-Aromatase 0.029
Antiviral Prediction
Antiviral No
Prediction 0.842933
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A database of all the medicinal plants having PAN India presence.
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