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

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Chemoinformaics analysis of Vasicinolone


Physiochemical Properties
Molecular Weight 218.212 nRot 0
Heavy Atom Molecular Weight 208.132 nRig 16
Exact Molecular Weight 218.069 nRing 3
Solubility: LogS -2.133 nHRing 2
Solubility: LogP -0.315 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 5 APOL 29.6439
nHD 2 BPOL 13.7501
Medicinal Chemistry Properties
QED 0.676
Synth 2.949
Natural Product Likeliness 0.532
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.545
HIA 0.221
CACO-2 -4.855
Distribution
MDCK 0.00000947
BBB 0.712
PPB 0.662054
VDSS 1.346
Metabolism
FU 0.365977
CYP1A2-inh 0.366
CYP1A2-sub 0.448
CYP2c19-inh 0.045
CYP2c19-sub 0.292
CYP2c9-inh 0.039
CYP2c9-sub 0.729
CYP2d6-inh 0.02
CYP2d6-sub 0.536
CYP3a4-inh 0.029
CYP3a4-sub 0.298
Excretion
CL 8.127
T12 0.593
Toxicity
hERG 0.055
Ames 0.111
ROA 0.043
SkinSen 0.265
Carcinogencity 0.934
EI 0.547
Respiratory 0.704
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.68186
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