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Chemoinformaics analysis of Crytolepinone


Physiochemical Properties
Molecular Weight 248.285 nRot 0
Heavy Atom Molecular Weight 236.189 nRig 21
Exact Molecular Weight 248.095 nRing 4
Solubility: LogS -4.915 nHRing 2
Solubility: LogP 3.148 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 1 No. of Arom Bond 20
nHA 2 APOL 37.7235
nHD 1 BPOL 15.1865
Medicinal Chemistry Properties
QED 0.51
Synth 2.202
Natural Product Likeliness -0.07
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.027
Pgp-sub 0.044
HIA 0.006
CACO-2 -4.894
Distribution
MDCK 0.0000206
BBB 0.858
PPB 0.954367
VDSS 0.628
Metabolism
FU 0.0148282
CYP1A2-inh 0.987
CYP1A2-sub 0.849
CYP2c19-inh 0.742
CYP2c19-sub 0.327
CYP2c9-inh 0.514
CYP2c9-sub 0.874
CYP2d6-inh 0.741
CYP2d6-sub 0.754
CYP3a4-inh 0.556
CYP3a4-sub 0.34
Excretion
CL 3.752
T12 0.188
Toxicity
hERG 0.009
Ames 0.902
ROA 0.26
SkinSen 0.834
Carcinogencity 0.906
EI 0.981
Respiratory 0.95
NR-Aromatase 0.182
Antiviral Prediction
Antiviral No
Prediction 0.568523
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