Chemoinformaics analysis of BUTYL TRIDECYL SULFITE


Molecular Weight 320.539 nRot 17
Heavy Atom Molecular Weight 284.251 nRig 1
Exact Molecular Weight 320.239 nRing 0
Solubility: LogS -0.651 nHRing 0
Solubility: LogP 1.367 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 57.7005
nHD 0 BPOL 44.1455
QED 0.53
Synth 3.218
Natural Product Likeliness 2.341
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.019
HIA 0.014
CACO-2 -4.204
MDCK 0.0000314
BBB 0.986
PPB 0.445206
VDSS 1.061
FU 0.590001
CYP1A2-inh 0.263
CYP1A2-sub 0.862
CYP2c19-inh 0.05
CYP2c19-sub 0.867
CYP2c9-inh 0.014
CYP2c9-sub 0.852
CYP2d6-inh 0.009
CYP2d6-sub 0.728
CYP3a4-inh 0.014
CYP3a4-sub 0.29
CL 8.114
T12 0.777
hERG 0.01
Ames 0.023
ROA 0.703
SkinSen 0.393
Carcinogencity 0.052
EI 0.984
Respiratory 0.189
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.661683