Chemoinformaics analysis of TETRADEC-2-ENOIC ACID


Molecular Weight 226.36 nRot 11
Heavy Atom Molecular Weight 200.152 nRig 27
Exact Molecular Weight 226.193 nRing 0
Solubility: LogS -4.233 nHRing 0
Solubility: LogP 5.738 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 1 APOL 42.3206
nHD 1 BPOL 26.9514
QED 0.281
Synth 5.124
Natural Product Likeliness 2.777
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.051
Pgp-sub 0.004
HIA 0.035
CACO-2 -4.816
MDCK 0.000021
BBB 0.071
PPB 0.979534
VDSS 1.577
FU 0.0176267
CYP1A2-inh 0.002
CYP1A2-sub 0.337
CYP2c19-inh 0.007
CYP2c19-sub 0.891
CYP2c9-inh 0.035
CYP2c9-sub 0.106
CYP2d6-inh 0.001
CYP2d6-sub 0.318
CYP3a4-inh 0.171
CYP3a4-sub 0.584
CL 4.455
T12 0.017
hERG 0.01
Ames 0.069
ROA 0.09
SkinSen 0.01
Carcinogencity 0.045
EI 0.005
Respiratory 0.409
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.78699