Chemoinformaics analysis of Propan-2-yl tridecyl sulfite


Molecular Weight 306.512 nRot 15
Heavy Atom Molecular Weight 272.24 nRig 8
Exact Molecular Weight 306.223 nRing 0
Solubility: LogS -4.593 nHRing 0
Solubility: LogP 4.39 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 54.697
nHD 0 BPOL 42.139
QED 0.716
Synth 2.476
Natural Product Likeliness -0.142
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.764
Pgp-sub 0
HIA 0.002
CACO-2 -4.429
MDCK 0.0000294
BBB 0.039
PPB 0.961651
VDSS 1.146
FU 0.020909
CYP1A2-inh 0.393
CYP1A2-sub 0.302
CYP2c19-inh 0.807
CYP2c19-sub 0.081
CYP2c9-inh 0.796
CYP2c9-sub 0.823
CYP2d6-inh 0.076
CYP2d6-sub 0.066
CYP3a4-inh 0.156
CYP3a4-sub 0.145
CL 11.254
T12 0.4
hERG 0.017
Ames 0.006
ROA 0.004
SkinSen 0.516
Carcinogencity 0.083
EI 0.973
Respiratory 0.037
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.647779