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

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Chemoinformaics analysis of WHISKEY LACTONE


Physiochemical Properties
Molecular Weight 156.225 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 156.115 nRing 1
Solubility: LogS -3.11 nHRing 1
Solubility: LogP 2.979 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.3027
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.585
Synth 3.301
Natural Product Likeliness 2.103
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.08
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.444
Distribution
MDCK 0.0000279
BBB 0.972
PPB 0.824175
VDSS 0.556
Metabolism
FU 0.198803
CYP1A2-inh 0.117
CYP1A2-sub 0.234
CYP2c19-inh 0.055
CYP2c19-sub 0.857
CYP2c9-inh 0.029
CYP2c9-sub 0.803
CYP2d6-inh 0.007
CYP2d6-sub 0.317
CYP3a4-inh 0.124
CYP3a4-sub 0.34
Excretion
CL 11.98
T12 0.745
Toxicity
hERG 0.01
Ames 0.054
ROA 0.081
SkinSen 0.807
Carcinogencity 0.58
EI 0.892
Respiratory 0.08
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.939437
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A database of all the medicinal plants having PAN India presence.
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