Chemoinformaics analysis of 9-Decen-2-one, 5-methylene-


Molecular Weight 166.264 nRot 7
Heavy Atom Molecular Weight 148.12 nRig 3
Exact Molecular Weight 166.136 nRing 0
Solubility: LogS -2.283 nHRing 0
Solubility: LogP 2.173 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 31.1743
nHD 0 BPOL 18.9257
QED 0.419
Synth 2.746
Natural Product Likeliness 1.67
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0
HIA 0.003
CACO-2 -4.483
MDCK 0.0000212
BBB 0.992
PPB 0.76914
VDSS 0.856
FU 0.152083
CYP1A2-inh 0.316
CYP1A2-sub 0.816
CYP2c19-inh 0.135
CYP2c19-sub 0.695
CYP2c9-inh 0.042
CYP2c9-sub 0.768
CYP2d6-inh 0.024
CYP2d6-sub 0.916
CYP3a4-inh 0.096
CYP3a4-sub 0.224
CL 7.005
T12 0.826
hERG 0.01
Ames 0.013
ROA 0.02
SkinSen 0.447
Carcinogencity 0.745
EI 0.978
Respiratory 0.138
NR-Aromatase 0.008
Antiviral No
Prediction 0.833432