Chemoinformaics analysis of Chrysanthenone epoxide


Molecular Weight 166.22 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 11
Exact Molecular Weight 166.099 nRing 4
Solubility: LogS -1.547 nHRing 1
Solubility: LogP 1.876 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.6391
nHD 0 BPOL 16.6489
QED 0.509
Synth 5.247
Natural Product Likeliness 2.722
NR-PPAR-gamma 0.081
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.586
MDCK 0.0000423
BBB 0.983
PPB 0.345794
VDSS 1.856
FU 0.700449
CYP1A2-inh 0.037
CYP1A2-sub 0.331
CYP2c19-inh 0.024
CYP2c19-sub 0.85
CYP2c9-inh 0.079
CYP2c9-sub 0.203
CYP2d6-inh 0.005
CYP2d6-sub 0.588
CYP3a4-inh 0.007
CYP3a4-sub 0.239
CL 16.001
T12 0.252
hERG 0.015
Ames 0.031
ROA 0.625
SkinSen 0.355
Carcinogencity 0.047
EI 0.772
Respiratory 0.977
NR-Aromatase 0.006
Antiviral No
Prediction 0.914356