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

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Chemoinformaics analysis of Nonalactone


Physiochemical Properties
Molecular Weight 156.225 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 11
Exact Molecular Weight 156.115 nRing 1
Solubility: LogS -2.857 nHRing 1
Solubility: LogP 2.975 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 0.503
Synth 2.421
Natural Product Likeliness 0.737
NR-PPAR-gamma 0.112
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.919
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.623
Distribution
MDCK 0.0000355
BBB 0.965
PPB 0.779449
VDSS 0.568
Metabolism
FU 0.361381
CYP1A2-inh 0.98
CYP1A2-sub 0.34
CYP2c19-inh 0.774
CYP2c19-sub 0.128
CYP2c9-inh 0.436
CYP2c9-sub 0.802
CYP2d6-inh 0.023
CYP2d6-sub 0.17
CYP3a4-inh 0.092
CYP3a4-sub 0.145
Excretion
CL 9.728
T12 0.759
Toxicity
hERG 0.109
Ames 0.016
ROA 0.048
SkinSen 0.939
Carcinogencity 0.515
EI 0.986
Respiratory 0.245
NR-Aromatase 0.044
Antiviral Prediction
Antiviral No
Prediction 0.93663
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