Chemoinformaics analysis of Z,Z-2,15-Octadecedien-1-ol acetate


Molecular Weight 308.506 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 0
Exact Molecular Weight 308.272 nRing 0
Solubility: LogS -5.84 nHRing 0
Solubility: LogP 6.498 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 0.425
Synth 2.253
Natural Product Likeliness 0.749
NR-PPAR-gamma 0.315
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.101
HIA 0.004
CACO-2 -4.652
MDCK 0.0000163
BBB 0.216
PPB 0.975169
VDSS 1.779
FU 0.0189886
CYP1A2-inh 0.462
CYP1A2-sub 0.208
CYP2c19-inh 0.388
CYP2c19-sub 0.071
CYP2c9-inh 0.16
CYP2c9-sub 0.958
CYP2d6-inh 0.051
CYP2d6-sub 0.082
CYP3a4-inh 0.169
CYP3a4-sub 0.055
CL 5.502
T12 0.155
hERG 0.153
Ames 0.008
ROA 0.016
SkinSen 0.932
Carcinogencity 0.039
EI 0.959
Respiratory 0.553
NR-Aromatase 0.026
Antiviral No
Prediction 0.540101