Chemoinformaics analysis of 3,7,11,15-Tetramethylhexadec-1-yn-3-ol


Molecular Weight 294.523 nRot 12
Heavy Atom Molecular Weight 256.219 nRig 1
Exact Molecular Weight 294.292 nRing 0
Solubility: LogS -6.135 nHRing 0
Solubility: LogP 6.728 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 59.5401
nHD 1 BPOL 38.1219
QED 0.45
Synth 3.712
Natural Product Likeliness 0.638
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.476
MDCK 0.0000115
BBB 0.322
PPB 0.976587
VDSS 1.48
FU 0.0131077
CYP1A2-inh 0.539
CYP1A2-sub 0.247
CYP2c19-inh 0.857
CYP2c19-sub 0.949
CYP2c9-inh 0.825
CYP2c9-sub 0.945
CYP2d6-inh 0.376
CYP2d6-sub 0.033
CYP3a4-inh 0.758
CYP3a4-sub 0.262
CL 5.772
T12 0.052
hERG 0.023
Ames 0.005
ROA 0.009
SkinSen 0.932
Carcinogencity 0.051
EI 0.885
Respiratory 0.212
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.566939