Chemoinformaics analysis of 1-Fluorododecane


Molecular Weight 188.33 nRot 10
Heavy Atom Molecular Weight 163.13 nRig 5
Exact Molecular Weight 188.194 nRing 0
Solubility: LogS -2.92 nHRing 0
Solubility: LogP 3.39 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 37.2668
nHD 0 BPOL 26.1932
QED 0.418
Synth 4.027
Natural Product Likeliness 2.827
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.732
CACO-2 -4.103
MDCK 0.0000172
BBB 0.047
PPB 0.988054
VDSS 1.669
FU 0.0145565
CYP1A2-inh 0.595
CYP1A2-sub 0.136
CYP2c19-inh 0.955
CYP2c19-sub 0.66
CYP2c9-inh 0.901
CYP2c9-sub 0.927
CYP2d6-inh 0.692
CYP2d6-sub 0.511
CYP3a4-inh 0.899
CYP3a4-sub 0.496
CL 8.939
T12 0.455
hERG 0.084
Ames 0.77
ROA 0.901
SkinSen 0.983
Carcinogencity 0.54
EI 0.88
Respiratory 0.814
NR-Aromatase 0.912
Antiviral No
Prediction 0.505267