Chemoinformaics analysis of Propane, 1,1,3-triethoxy-


Molecular Weight 176.256 nRot 8
Heavy Atom Molecular Weight 156.096 nRig 0
Exact Molecular Weight 176.141 nRing 0
Solubility: LogS -1.199 nHRing 0
Solubility: LogP 1.345 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 30.7719
nHD 0 BPOL 25.2721
QED 0.417
Synth 2.457
Natural Product Likeliness -0.267
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.065
MDCK 0.0000457
BBB 0.444
PPB 0.221911
VDSS 1.241
FU 0.600505
CYP1A2-inh 0.027
CYP1A2-sub 0.8
CYP2c19-inh 0.027
CYP2c19-sub 0.85
CYP2c9-inh 0.008
CYP2c9-sub 0.071
CYP2d6-inh 0.004
CYP2d6-sub 0.122
CYP3a4-inh 0.006
CYP3a4-sub 0.226
CL 11.189
T12 0.644
hERG 0.101
Ames 0.148
ROA 0.004
SkinSen 0.283
Carcinogencity 0.444
EI 0.911
Respiratory 0.008
NR-Aromatase 0.011
Antiviral No
Prediction 0.904807