Chemoinformaics analysis of Dodecyl propan-2-yl sulfite


Molecular Weight 292.485 nRot 14
Heavy Atom Molecular Weight 260.229 nRig 0
Exact Molecular Weight 292.207 nRing 0
Solubility: LogS -0.949 nHRing 0
Solubility: LogP 1.653 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 51.6934
nHD 0 BPOL 40.1326
QED 0.573
Synth 2.541
Natural Product Likeliness 1.501
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.924
HIA 0.006
CACO-2 -4.2
MDCK 0.0000347
BBB 0.951
PPB 0.29426
VDSS 1.201
FU 0.632045
CYP1A2-inh 0.36
CYP1A2-sub 0.911
CYP2c19-inh 0.047
CYP2c19-sub 0.85
CYP2c9-inh 0.021
CYP2c9-sub 0.54
CYP2d6-inh 0.007
CYP2d6-sub 0.352
CYP3a4-inh 0.007
CYP3a4-sub 0.212
CL 12.563
T12 0.766
hERG 0.019
Ames 0.009
ROA 0.03
SkinSen 0.259
Carcinogencity 0.083
EI 0.99
Respiratory 0.194
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.657358