Chemoinformaics analysis of 3-Tetradecynoic acid


Molecular Weight 224.344 nRot 9
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -0.531 nHRing 0
Solubility: LogP 1.116 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 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 24 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 40.987
nHD 1 BPOL 24.945
QED 0.462
Synth 3.325
Natural Product Likeliness 1.884
NR-PPAR-gamma 0.456
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.276
MDCK 0.0000309
BBB 0.98
PPB 0.412158
VDSS 1.885
FU 0.734449
CYP1A2-inh 0.181
CYP1A2-sub 0.503
CYP2c19-inh 0.027
CYP2c19-sub 0.739
CYP2c9-inh 0.008
CYP2c9-sub 0.218
CYP2d6-inh 0.017
CYP2d6-sub 0.379
CYP3a4-inh 0.018
CYP3a4-sub 0.254
CL 9.973
T12 0.815
hERG 0.042
Ames 0.049
ROA 0.031
SkinSen 0.954
Carcinogencity 0.045
EI 0.996
Respiratory 0.809
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.784108