Chemoinformaics analysis of PALMITOLEIC-ACID-ESTER


Molecular Weight 302.458 nRot 2
Heavy Atom Molecular Weight 272.218 nRig 17
Exact Molecular Weight 302.225 nRing 3
Solubility: LogS -4.588 nHRing 0
Solubility: LogP 4.578 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 55.0078
nHD 1 BPOL 30.9642
QED 0.746
Synth 4.119
Natural Product Likeliness 2.955
NR-PPAR-gamma 0.827
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.067
Pgp-sub 0
HIA 0.007
CACO-2 -5.118
MDCK 0.0000166
BBB 0.036
PPB 0.954024
VDSS 0.686
FU 0.0233823
CYP1A2-inh 0.038
CYP1A2-sub 0.803
CYP2c19-inh 0.041
CYP2c19-sub 0.932
CYP2c9-inh 0.172
CYP2c9-sub 0.475
CYP2d6-inh 0.063
CYP2d6-sub 0.296
CYP3a4-inh 0.189
CYP3a4-sub 0.617
CL 0.499
T12 0.293
hERG 0.002
Ames 0.016
ROA 0.04
SkinSen 0.73
Carcinogencity 0.668
EI 0.638
Respiratory 0.829
NR-Aromatase 0.423
Antiviral No
Prediction 0.680023