Chemoinformaics analysis of 3-Fluoro-2-methoxy-3- (trifluoromethyl)nonan-4-one


Molecular Weight 258.255 nRot 7
Heavy Atom Molecular Weight 240.111 nRig 1
Exact Molecular Weight 258.124 nRing 0
Solubility: LogS -4.219 nHRing 0
Solubility: LogP 3.209 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.2043
nHD 0 BPOL 25.1137
QED 0.516
Synth 3.584
Natural Product Likeliness 0.199
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.498
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.373
MDCK 0.0000192
BBB 0.969
PPB 0.849646
VDSS 0.93
FU 0.146177
CYP1A2-inh 0.244
CYP1A2-sub 0.864
CYP2c19-inh 0.217
CYP2c19-sub 0.928
CYP2c9-inh 0.232
CYP2c9-sub 0.329
CYP2d6-inh 0.004
CYP2d6-sub 0.238
CYP3a4-inh 0.028
CYP3a4-sub 0.42
CL 8.03
T12 0.709
hERG 0.009
Ames 0.021
ROA 0.163
SkinSen 0.162
Carcinogencity 0.172
EI 0.863
Respiratory 0.875
NR-Aromatase 0.082
Antiviral Yes
Prediction 0.624672