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Chemoinformaics analysis of Excavacoumarin A


Physiochemical Properties
Molecular Weight 344.363 nRot 5
Heavy Atom Molecular Weight 324.203 nRig 21
Exact Molecular Weight 344.126 nRing 4
Solubility: LogS -3.67 nHRing 3
Solubility: LogP 2.505 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 49.8779
nHD 0 BPOL 28.7441
Medicinal Chemistry Properties
QED 0.471
Synth 4.131
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.827
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.986
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.746
Distribution
MDCK 0.0000327
BBB 0.127
PPB 0.918303
VDSS 1.463
Metabolism
FU 0.0845406
CYP1A2-inh 0.301
CYP1A2-sub 0.781
CYP2c19-inh 0.397
CYP2c19-sub 0.757
CYP2c9-inh 0.261
CYP2c9-sub 0.283
CYP2d6-inh 0.139
CYP2d6-sub 0.856
CYP3a4-inh 0.456
CYP3a4-sub 0.46
Excretion
CL 14.454
T12 0.258
Toxicity
hERG 0.162
Ames 0.278
ROA 0.168
SkinSen 0.644
Carcinogencity 0.921
EI 0.064
Respiratory 0.049
NR-Aromatase 0.759
Antiviral Prediction
Antiviral Yes
Prediction 0.711302
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