Chemoinformaics analysis of TRIDECYL 2,2-DICHLOROACETATE


Molecular Weight 311.293 nRot 13
Heavy Atom Molecular Weight 283.069 nRig 0
Exact Molecular Weight 310.147 nRing 0
Solubility: LogS -4.969 nHRing 0
Solubility: LogP 4.6 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 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 28 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 2 No. of Arom Bond 0
nHA 2 APOL 49.6842
nHD 0 BPOL 31.7138
QED 0.544
Synth 2.441
Natural Product Likeliness 0.722
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.238
MDCK 0.000021
BBB 0.888
PPB 0.946933
VDSS 2.267
FU 0.0507359
CYP1A2-inh 0.934
CYP1A2-sub 0.661
CYP2c19-inh 0.456
CYP2c19-sub 0.886
CYP2c9-inh 0.642
CYP2c9-sub 0.893
CYP2d6-inh 0.018
CYP2d6-sub 0.09
CYP3a4-inh 0.047
CYP3a4-sub 0.19
CL 10.671
T12 0.31
hERG 0.017
Ames 0.004
ROA 0.039
SkinSen 0.393
Carcinogencity 0.062
EI 0.988
Respiratory 0.197
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.672587