Chemoinformaics analysis of HEPTADECAN-9-ONE


Molecular Weight 254.458 nRot 14
Heavy Atom Molecular Weight 220.186 nRig 1
Exact Molecular Weight 254.261 nRing 0
Solubility: LogS 0.856 nHRing 0
Solubility: LogP 0.386 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 51.863
nHD 0 BPOL 34.977
QED 0.491
Synth 1.644
Natural Product Likeliness 0.276
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.017
HIA 0.009
CACO-2 -4.807
MDCK 0.000273534
BBB 0.861
PPB 0.338115
VDSS 0.253
FU 0.691424
CYP1A2-inh 0.018
CYP1A2-sub 0.121
CYP2c19-inh 0.026
CYP2c19-sub 0.069
CYP2c9-inh 0.004
CYP2c9-sub 0.838
CYP2d6-inh 0.013
CYP2d6-sub 0.236
CYP3a4-inh 0.01
CYP3a4-sub 0.046
CL 6.993
T12 0.824
hERG 0.009
Ames 0.012
ROA 0.05
SkinSen 0.247
Carcinogencity 0.08
EI 0.992
Respiratory 0.071
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.748932