Chemoinformaics analysis of 17-OCTADECEN-9-YNOIC ACID


Molecular Weight 278.436 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 3
Exact Molecular Weight 278.225 nRing 0
Solubility: LogS -4.957 nHRing 0
Solubility: LogP 5.691 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 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 30 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 51.6678
nHD 1 BPOL 30.9642
QED 0.281
Synth 2.428
Natural Product Likeliness 0.978
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0
HIA 0.026
CACO-2 -5.015
MDCK 0.0000224
BBB 0.243
PPB 0.980924
VDSS 0.684
FU 0.00647219
CYP1A2-inh 0.391
CYP1A2-sub 0.19
CYP2c19-inh 0.644
CYP2c19-sub 0.164
CYP2c9-inh 0.447
CYP2c9-sub 0.992
CYP2d6-inh 0.022
CYP2d6-sub 0.248
CYP3a4-inh 0.381
CYP3a4-sub 0.025
CL 2.733
T12 0.712
hERG 0.027
Ames 0.007
ROA 0.022
SkinSen 0.959
Carcinogencity 0.189
EI 0.977
Respiratory 0.849
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.582974