Chemoinformaics analysis of 17-Octadecynoic acid


Molecular Weight 280.452 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -5.065 nHRing 0
Solubility: LogP 6.375 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 53.0014
nHD 1 BPOL 32.9706
QED 0.315
Synth 2.101
Natural Product Likeliness 0.354
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.014
CACO-2 -5.042
MDCK 0.0000199
BBB 0.084
PPB 0.976368
VDSS 0.771
FU 0.00666705
CYP1A2-inh 0.376
CYP1A2-sub 0.19
CYP2c19-inh 0.353
CYP2c19-sub 0.27
CYP2c9-inh 0.275
CYP2c9-sub 0.989
CYP2d6-inh 0.034
CYP2d6-sub 0.048
CYP3a4-inh 0.085
CYP3a4-sub 0.017
CL 1.814
T12 0.588
hERG 0.05
Ames 0.009
ROA 0.04
SkinSen 0.934
Carcinogencity 0.188
EI 0.978
Respiratory 0.941
NR-Aromatase 0.089
Antiviral Yes
Prediction 0.570081