Chemoinformaics analysis of (Z)-5-TETRADECENYL-ACETATE


Molecular Weight 254.414 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -5.819 nHRing 0
Solubility: LogP 6.245 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.277
Synth 2.093
Natural Product Likeliness 0.995
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.598
MDCK 0.0000227
BBB 0.318
PPB 0.972961
VDSS 1.65
FU 0.0280259
CYP1A2-inh 0.951
CYP1A2-sub 0.183
CYP2c19-inh 0.626
CYP2c19-sub 0.068
CYP2c9-inh 0.429
CYP2c9-sub 0.855
CYP2d6-inh 0.156
CYP2d6-sub 0.087
CYP3a4-inh 0.423
CYP3a4-sub 0.087
CL 3.425
T12 0.273
hERG 0.155
Ames 0.006
ROA 0.013
SkinSen 0.963
Carcinogencity 0.152
EI 0.98
Respiratory 0.31
NR-Aromatase 0.172
Antiviral Yes
Prediction 0.746337