Chemoinformaics analysis of (Z)-6-Pentadecen-2-one


Molecular Weight 224.388 nRot 11
Heavy Atom Molecular Weight 196.164 nRig 2
Exact Molecular Weight 224.214 nRing 0
Solubility: LogS -3.658 nHRing 0
Solubility: LogP 4.151 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 44.5222
nHD 0 BPOL 28.9578
QED 0.354
Synth 2.107
Natural Product Likeliness 1.142
NR-PPAR-gamma 0.362
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.706
MDCK 0.0000218
BBB 0.903
PPB 0.968644
VDSS 1.875
FU 0.0198085
CYP1A2-inh 0.585
CYP1A2-sub 0.628
CYP2c19-inh 0.453
CYP2c19-sub 0.307
CYP2c9-inh 0.309
CYP2c9-sub 0.948
CYP2d6-inh 0.169
CYP2d6-sub 0.882
CYP3a4-inh 0.317
CYP3a4-sub 0.112
CL 5.05
T12 0.867
hERG 0.167
Ames 0.02
ROA 0.039
SkinSen 0.933
Carcinogencity 0.088
EI 0.987
Respiratory 0.602
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.778958