Chemoinformaics analysis of Z-(13,14-EPOXY)TETRADEC-11-EN-1-OL ACETATE


Molecular Weight 268.397 nRot 12
Heavy Atom Molecular Weight 240.173 nRig 5
Exact Molecular Weight 268.204 nRing 1
Solubility: LogS -3.824 nHRing 1
Solubility: LogP 4.781 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 47.7962
nHD 0 BPOL 32.4298
QED 0.232
Synth 2.878
Natural Product Likeliness 1.347
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.698
MDCK 0.000032
BBB 0.428
PPB 0.946823
VDSS 1.367
FU 0.0533863
CYP1A2-inh 0.831
CYP1A2-sub 0.348
CYP2c19-inh 0.595
CYP2c19-sub 0.083
CYP2c9-inh 0.389
CYP2c9-sub 0.337
CYP2d6-inh 0.052
CYP2d6-sub 0.103
CYP3a4-inh 0.361
CYP3a4-sub 0.131
CL 3.008
T12 0.305
hERG 0.034
Ames 0.307
ROA 0.046
SkinSen 0.949
Carcinogencity 0.333
EI 0.979
Respiratory 0.19
NR-Aromatase 0.867
Antiviral Yes
Prediction 0.697822