Chemoinformaics analysis of Tripropylsilyloxycyclobutane


Molecular Weight 228.452 nRot 8
Heavy Atom Molecular Weight 200.228 nRig 4
Exact Molecular Weight 228.191 nRing 1
Solubility: LogS -3.448 nHRing 0
Solubility: LogP 3.804 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 46.7122
nHD 0 BPOL 45.2658
QED 0.546
Synth 3.04
Natural Product Likeliness 0.155
NR-PPAR-gamma 0.152
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0.989
HIA 0.002
CACO-2 -4.526
MDCK 0.000049
BBB 0.036
PPB 0.987458
VDSS 1.797
FU 0.01321
CYP1A2-inh 0.386
CYP1A2-sub 0.871
CYP2c19-inh 0.157
CYP2c19-sub 0.864
CYP2c9-inh 0.328
CYP2c9-sub 0.515
CYP2d6-inh 0.001
CYP2d6-sub 0.087
CYP3a4-inh 0.023
CYP3a4-sub 0.025
CL 7.244
T12 0.21
hERG 0.023
Ames 0.003
ROA 0.001
SkinSen 0.638
Carcinogencity 0.34
EI 0.966
Respiratory 0.865
NR-Aromatase 0.555
Antiviral Yes
Prediction 0.788589