Chemoinformaics analysis of OCTADECADIENOIC ACID METHYL ESTER


Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -6.398 nHRing 0
Solubility: LogP 6.984 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 2 APOL 56.005
nHD 0 BPOL 36.713
QED 0.224
Synth 2.415
Natural Product Likeliness 1.19
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.093
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.712
MDCK 0.0000177
BBB 0.544
PPB 0.97295
VDSS 2.108
FU 0.0205212
CYP1A2-inh 0.884
CYP1A2-sub 0.336
CYP2c19-inh 0.556
CYP2c19-sub 0.53
CYP2c9-inh 0.313
CYP2c9-sub 0.94
CYP2d6-inh 0.233
CYP2d6-sub 0.369
CYP3a4-inh 0.848
CYP3a4-sub 0.142
CL 4.007
T12 0.386
hERG 0.445
Ames 0.021
ROA 0.209
SkinSen 0.984
Carcinogencity 0.271
EI 0.935
Respiratory 0.962
NR-Aromatase 0.259
Antiviral No
Prediction 0.599226