Chemoinformaics analysis of TRANS-2-HEXENOIC-ACID


Molecular Weight 114.144 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS -0.735 nHRing 0
Solubility: LogP 1.819 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.2919
nHD 1 BPOL 10.9001
QED 0.563
Synth 2.618
Natural Product Likeliness 1.832
NR-PPAR-gamma 0.21
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.614
MDCK 0.0000929
BBB 0.844
PPB 0.381045
VDSS 0.245
FU 0.401669
CYP1A2-inh 0.022
CYP1A2-sub 0.116
CYP2c19-inh 0.022
CYP2c19-sub 0.087
CYP2c9-inh 0.005
CYP2c9-sub 0.924
CYP2d6-inh 0.007
CYP2d6-sub 0.195
CYP3a4-inh 0.011
CYP3a4-sub 0.051
CL 9.438
T12 0.85
hERG 0.004
Ames 0.01
ROA 0.029
SkinSen 0.339
Carcinogencity 0.176
EI 0.995
Respiratory 0.134
NR-Aromatase 0.004
Antiviral No
Prediction 0.945276