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

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Chemoinformaics analysis of Kulactone


Physiochemical Properties
Molecular Weight 452.679 nRot 3
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 452.329 nRing 5
Solubility: LogS -6.629 nHRing 1
Solubility: LogP 6.847 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 81.8449
nHD 0 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.34
Synth 4.946
Natural Product Likeliness 3.633
NR-PPAR-gamma 0.471
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.589
Pgp-sub 0
HIA 0.008
CACO-2 -4.906
Distribution
MDCK 0.0000142
BBB 0.991
PPB 0.98607
VDSS 1.439
Metabolism
FU 0.0286548
CYP1A2-inh 0.018
CYP1A2-sub 0.522
CYP2c19-inh 0.168
CYP2c19-sub 0.963
CYP2c9-inh 0.227
CYP2c9-sub 0.851
CYP2d6-inh 0.026
CYP2d6-sub 0.374
CYP3a4-inh 0.698
CYP3a4-sub 0.704
Excretion
CL 18.446
T12 0.019
Toxicity
hERG 0.004
Ames 0.009
ROA 0.617
SkinSen 0.014
Carcinogencity 0.165
EI 0.03
Respiratory 0.971
NR-Aromatase 0.698
Antiviral Prediction
Antiviral No
Prediction 0.542453
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