Chemoinformaics analysis of Cycloartomunoxanthone


Molecular Weight 448.471 nRot 1
Heavy Atom Molecular Weight 424.279 nRig 30
Exact Molecular Weight 448.152 nRing 6
Solubility: LogS -3.165 nHRing 3
Solubility: LogP 6.176 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 65.037
nHD 2 BPOL 31.889
QED 0.548
Synth 4.027
Natural Product Likeliness 2.895
NR-PPAR-gamma 0.658
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.962
Pgp-sub 0.001
HIA 0.13
CACO-2 -4.997
MDCK 0.0000188
BBB 0.004
PPB 0.987896
VDSS 0.418
FU 0.027939
CYP1A2-inh 0.221
CYP1A2-sub 0.855
CYP2c19-inh 0.276
CYP2c19-sub 0.147
CYP2c9-inh 0.841
CYP2c9-sub 0.885
CYP2d6-inh 0.125
CYP2d6-sub 0.236
CYP3a4-inh 0.231
CYP3a4-sub 0.242
CL 1.96
T12 0.096
hERG 0.006
Ames 0.296
ROA 0.966
SkinSen 0.148
Carcinogencity 0.778
EI 0.043
Respiratory 0.774
NR-Aromatase 0.962
Antiviral Yes
Prediction 0.749362