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Chemoinformaics analysis of Cratoxylone


Physiochemical Properties
Molecular Weight 428.481 nRot 6
Heavy Atom Molecular Weight 400.257 nRig 18
Exact Molecular Weight 428.184 nRing 3
Solubility: LogS -3.259 nHRing 1
Solubility: LogP 4.908 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 64.3642
nHD 4 BPOL 32.4298
Medicinal Chemistry Properties
QED 0.341
Synth 3.212
Natural Product Likeliness 2.185
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.25
Pgp-sub 0.411
HIA 0.4
CACO-2 -4.86
Distribution
MDCK 0.0000107
BBB 0.002
PPB 0.890838
VDSS 0.895
Metabolism
FU 0.152843
CYP1A2-inh 0.551
CYP1A2-sub 0.867
CYP2c19-inh 0.349
CYP2c19-sub 0.066
CYP2c9-inh 0.727
CYP2c9-sub 0.923
CYP2d6-inh 0.547
CYP2d6-sub 0.229
CYP3a4-inh 0.142
CYP3a4-sub 0.079
Excretion
CL 4.952
T12 0.604
Toxicity
hERG 0.008
Ames 0.376
ROA 0.072
SkinSen 0.855
Carcinogencity 0.027
EI 0.753
Respiratory 0.097
NR-Aromatase 0.833
Antiviral Prediction
Antiviral Yes
Prediction 0.604729
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