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

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Chemoinformaics analysis of Semialactone


Physiochemical Properties
Molecular Weight 468.678 nRot 2
Heavy Atom Molecular Weight 424.326 nRig 31
Exact Molecular Weight 468.324 nRing 7
Solubility: LogS -5.747 nHRing 3
Solubility: LogP 5.483 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 82.6469
nHD 1 BPOL 48.4811
Medicinal Chemistry Properties
QED 0.396
Synth 6.676
Natural Product Likeliness 2.814
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.003
HIA 0.003
CACO-2 -5.044
Distribution
MDCK 0.0000157
BBB 0.352
PPB 0.850459
VDSS 1.604
Metabolism
FU 0.112353
CYP1A2-inh 0.089
CYP1A2-sub 0.906
CYP2c19-inh 0.462
CYP2c19-sub 0.724
CYP2c9-inh 0.485
CYP2c9-sub 0.021
CYP2d6-inh 0.027
CYP2d6-sub 0.124
CYP3a4-inh 0.937
CYP3a4-sub 0.542
Excretion
CL 9.957
T12 0.011
Toxicity
hERG 0.025
Ames 0.007
ROA 0.903
SkinSen 0.063
Carcinogencity 0.413
EI 0.026
Respiratory 0.978
NR-Aromatase 0.814
Antiviral Prediction
Antiviral Yes
Prediction 0.663919
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