Chemoinformaics analysis of (E)-3-decenyl acetate


Molecular Weight 198.306 nRot 8
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -4.19 nHRing 0
Solubility: LogP 3.83 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.3134
nHD 0 BPOL 24.6746
QED 0.339
Synth 2.165
Natural Product Likeliness 1.432
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.539
MDCK 0.0000344
BBB 0.964
PPB 0.939508
VDSS 1.747
FU 0.0999833
CYP1A2-inh 0.975
CYP1A2-sub 0.336
CYP2c19-inh 0.643
CYP2c19-sub 0.164
CYP2c9-inh 0.465
CYP2c9-sub 0.875
CYP2d6-inh 0.255
CYP2d6-sub 0.267
CYP3a4-inh 0.229
CYP3a4-sub 0.139
CL 3.376
T12 0.788
hERG 0.047
Ames 0.005
ROA 0.011
SkinSen 0.941
Carcinogencity 0.114
EI 0.991
Respiratory 0.09
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.603668