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

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Chemoinformaics analysis of  Spirolucidine


Physiochemical Properties
Molecular Weight 483.741 nRot 2
Heavy Atom Molecular Weight 434.349 nRig 33
Exact Molecular Weight 483.382 nRing 6
Solubility: LogS -3.639 nHRing 3
Solubility: LogP 3.56 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 3
Atoms Count 84 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 3
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 87.6769
nHD 1 BPOL 54.8831
Medicinal Chemistry Properties
QED 0.629
Synth 6.546
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.867
Pgp-sub 0.001
HIA 0.376
CACO-2 -4.845
Distribution
MDCK 0.00000668
BBB 0.226
PPB 0.478666
VDSS 1.142
Metabolism
FU 0.441253
CYP1A2-inh 0.005
CYP1A2-sub 0.567
CYP2c19-inh 0.059
CYP2c19-sub 0.969
CYP2c9-inh 0.042
CYP2c9-sub 0.593
CYP2d6-inh 0.712
CYP2d6-sub 0.886
CYP3a4-inh 0.737
CYP3a4-sub 0.929
Excretion
CL 14.695
T12 0.259
Toxicity
hERG 0.102
Ames 0.003
ROA 0.046
SkinSen 0.571
Carcinogencity 0.037
EI 0.006
Respiratory 0.906
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.69388
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