Chemoinformaics analysis of 1,4,7,10,13-PENTAOXACYCLOPENTADECANE


Molecular Weight 220.265 nRot 0
Heavy Atom Molecular Weight 200.105 nRig 15
Exact Molecular Weight 220.131 nRing 1
Solubility: LogS 0.61 nHRing 1
Solubility: LogP -0.427 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 34.0459
nHD 0 BPOL 28.7441
QED 0.578
Synth 2.222
Natural Product Likeliness -0.327
NR-PPAR-gamma 0.05
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.544
MDCK 0.0000266
BBB 0.128
PPB 0.151746
VDSS 0.571
FU 0.565041
CYP1A2-inh 0.006
CYP1A2-sub 0.091
CYP2c19-inh 0.017
CYP2c19-sub 0.065
CYP2c9-inh 0.001
CYP2c9-sub 0.008
CYP2d6-inh 0.003
CYP2d6-sub 0.039
CYP3a4-inh 0.005
CYP3a4-sub 0.154
CL 3.48
T12 0.563
hERG 0.966
Ames 0.078
ROA 0.035
SkinSen 0.925
Carcinogencity 0.603
EI 0.992
Respiratory 0.006
NR-Aromatase 0.717
Antiviral No
Prediction 0.699804