Chemoinformaics analysis of 9-OCTADECYNOIC ACID


Molecular Weight 280.452 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -5.179 nHRing 0
Solubility: LogP 6.13 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 0.354
Synth 2.208
Natural Product Likeliness 0.658
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.127
Pgp-sub 0
HIA 0.012
CACO-2 -4.899
MDCK 0.0000186
BBB 0.172
PPB 0.978259
VDSS 0.884
FU 0.00730376
CYP1A2-inh 0.43
CYP1A2-sub 0.191
CYP2c19-inh 0.608
CYP2c19-sub 0.174
CYP2c9-inh 0.326
CYP2c9-sub 0.992
CYP2d6-inh 0.029
CYP2d6-sub 0.067
CYP3a4-inh 0.122
CYP3a4-sub 0.02
CL 2.781
T12 0.69
hERG 0.049
Ames 0.005
ROA 0.019
SkinSen 0.942
Carcinogencity 0.104
EI 0.964
Respiratory 0.871
NR-Aromatase 0.103
Antiviral Yes
Prediction 0.570081