Chemoinformaics analysis of 9-Octylheptadecane


Molecular Weight 352.691 nRot 21
Heavy Atom Molecular Weight 300.275 nRig 2
Exact Molecular Weight 352.407 nRing 0
Solubility: LogS -4.544 nHRing 0
Solubility: LogP 4.472 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 76.4232
nHD 0 BPOL 52.1668
QED 0.475
Synth 2.888
Natural Product Likeliness 1.552
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.665
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.376
MDCK 0.0000251
BBB 0.401
PPB 0.968543
VDSS 1.576
FU 0.034718
CYP1A2-inh 0.977
CYP1A2-sub 0.255
CYP2c19-inh 0.707
CYP2c19-sub 0.5
CYP2c9-inh 0.542
CYP2c9-sub 0.715
CYP2d6-inh 0.041
CYP2d6-sub 0.113
CYP3a4-inh 0.14
CYP3a4-sub 0.216
CL 15.311
T12 0.435
hERG 0.018
Ames 0.004
ROA 0.012
SkinSen 0.943
Carcinogencity 0.226
EI 0.933
Respiratory 0.241
NR-Aromatase 0.006
Antiviral No
Prediction 0.749581