Chemoinformaics analysis of Tert-hexadecanethiol


Molecular Weight 969.488 nRot 27
Heavy Atom Molecular Weight 869.696 nRig 0
Exact Molecular Weight 968.657 nRing 0
Solubility: LogS -6.872 nHRing 0
Solubility: LogP 7.286 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 151 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 99 No. of Saturated Hetero Cycles 0
No. of Carbon atom 48 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 3 APOL 160.673
nHD 0 BPOL 103.007
QED 0.368
Synth 2.795
Natural Product Likeliness 0.066
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0
HIA 0.009
CACO-2 -4.585
MDCK 0.00000539
BBB 0.444
PPB 1.00816
VDSS 4.154
FU 0.0228728
CYP1A2-inh 0.178
CYP1A2-sub 0.745
CYP2c19-inh 0.579
CYP2c19-sub 0.817
CYP2c9-inh 0.26
CYP2c9-sub 0.969
CYP2d6-inh 0.033
CYP2d6-sub 0.147
CYP3a4-inh 0.352
CYP3a4-sub 0.121
CL 5.484
T12 0.069
hERG 0.032
Ames 0.012
ROA 0.048
SkinSen 0.78
Carcinogencity 0.091
EI 0.952
Respiratory 0.541
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.603395