Chemoinformaics analysis of Z,Z-3,15-Octadecadien-1-ol acetate


Molecular Weight 308.506 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 3
Exact Molecular Weight 308.272 nRing 0
Solubility: LogS -3.477 nHRing 0
Solubility: LogP 5.709 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 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 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 59.0085
nHD 0 BPOL 38.7195
QED 0.2
Synth 2.458
Natural Product Likeliness 1.067
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.066
CACO-2 -4.927
MDCK 0.00004
BBB 0.507
PPB 0.981491
VDSS 2.679
FU 0.0209723
CYP1A2-inh 0.43
CYP1A2-sub 0.261
CYP2c19-inh 0.439
CYP2c19-sub 0.071
CYP2c9-inh 0.269
CYP2c9-sub 0.928
CYP2d6-inh 0.594
CYP2d6-sub 0.85
CYP3a4-inh 0.683
CYP3a4-sub 0.118
CL 3.423
T12 0.86
hERG 0.357
Ames 0.071
ROA 0.035
SkinSen 0.965
Carcinogencity 0.18
EI 0.96
Respiratory 0.587
NR-Aromatase 0.321
Antiviral No
Prediction 0.540101