Chemoinformaics analysis of 3,7,11,15-Tetramethylhexadecan-1-ol


Molecular Weight 298.555 nRot 14
Heavy Atom Molecular Weight 256.219 nRig 0
Exact Molecular Weight 298.324 nRing 0
Solubility: LogS -6.828 nHRing 0
Solubility: LogP 7.549 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 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 42 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 62.2073
nHD 1 BPOL 42.1347
QED 0.391
Synth 3.198
Natural Product Likeliness 0.785
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.039
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.441
MDCK 0.00000997
BBB 0.233
PPB 0.976999
VDSS 2.009
FU 0.0233471
CYP1A2-inh 0.293
CYP1A2-sub 0.184
CYP2c19-inh 0.255
CYP2c19-sub 0.195
CYP2c9-inh 0.372
CYP2c9-sub 0.943
CYP2d6-inh 0.028
CYP2d6-sub 0.028
CYP3a4-inh 0.127
CYP3a4-sub 0.106
CL 7.693
T12 0.052
hERG 0.027
Ames 0.003
ROA 0.006
SkinSen 0.953
Carcinogencity 0.035
EI 0.93
Respiratory 0.149
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.511834