Chemoinformaics analysis of Heneicosane 11-(1-ethylpropyl)


Molecular Weight 366.718 nRot 21
Heavy Atom Molecular Weight 312.286 nRig 0
Exact Molecular Weight 366.423 nRing 0
Solubility: LogS -7.858 nHRing 0
Solubility: LogP 11.72 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 79.4268
nHD 0 BPOL 54.1732
QED 0.177
Synth 1.995
Natural Product Likeliness 0.492
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.042
MDCK 0.00000449
BBB 0.004
PPB 0.987718
VDSS 4.551
FU 0.00710526
CYP1A2-inh 0.044
CYP1A2-sub 0.172
CYP2c19-inh 0.174
CYP2c19-sub 0.071
CYP2c9-inh 0.048
CYP2c9-sub 0.95
CYP2d6-inh 0.104
CYP2d6-sub 0.024
CYP3a4-inh 0.222
CYP3a4-sub 0.059
CL 4.615
T12 0.009
hERG 0.392
Ames 0.003
ROA 0.027
SkinSen 0.942
Carcinogencity 0.012
EI 0.933
Respiratory 0.048
NR-Aromatase 0.076
Antiviral Yes
Prediction 0.642221