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

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Chemoinformaics analysis of (-)-Clusin


Physiochemical Properties
Molecular Weight 402.443 nRot 7
Heavy Atom Molecular Weight 376.235 nRig 21
Exact Molecular Weight 402.168 nRing 4
Solubility: LogS -4.398 nHRing 2
Solubility: LogP 2.639 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 59.6906
nHD 1 BPOL 36.4994
Medicinal Chemistry Properties
QED 0.763
Synth 3.511
Natural Product Likeliness 1.319
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.986
Pgp-sub 0.047
HIA 0.002
CACO-2 -4.787
Distribution
MDCK 0.0000391
BBB 0.086
PPB 0.960369
VDSS 0.892
Metabolism
FU 0.0295081
CYP1A2-inh 0.453
CYP1A2-sub 0.908
CYP2c19-inh 0.829
CYP2c19-sub 0.916
CYP2c9-inh 0.359
CYP2c9-sub 0.824
CYP2d6-inh 0.899
CYP2d6-sub 0.925
CYP3a4-inh 0.97
CYP3a4-sub 0.909
Excretion
CL 12.094
T12 0.557
Toxicity
hERG 0.304
Ames 0.051
ROA 0.005
SkinSen 0.831
Carcinogencity 0.849
EI 0.017
Respiratory 0.067
NR-Aromatase 0.528
Antiviral Prediction
Antiviral No
Prediction 0.565755
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