Chemoinformaics analysis of OCTADECA-10,13-DIENOIC ACID


Molecular Weight 280.452 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 0
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -2.044 nHRing 0
Solubility: LogP 2.267 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 0.49
Synth 2.629
Natural Product Likeliness 0.108
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.312
MDCK 0.0000187
BBB 0.141
PPB 0.925754
VDSS 2.525
FU 0.112096
CYP1A2-inh 0.815
CYP1A2-sub 0.885
CYP2c19-inh 0.085
CYP2c19-sub 0.833
CYP2c9-inh 0.034
CYP2c9-sub 0.74
CYP2d6-inh 0.011
CYP2d6-sub 0.576
CYP3a4-inh 0.009
CYP3a4-sub 0.17
CL 12.148
T12 0.743
hERG 0.005
Ames 0.203
ROA 0.125
SkinSen 0.745
Carcinogencity 0.529
EI 0.995
Respiratory 0.888
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.571581