Chemoinformaics analysis of 1,16-DIBROMOHEXADECANE


Molecular Weight 384.24 nRot 15
Heavy Atom Molecular Weight 351.984 nRig 0
Exact Molecular Weight 382.087 nRing 0
Solubility: LogS -7.066 nHRing 0
Solubility: LogP 8.278 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 54.1574
nHD 0 BPOL 34.8626
QED 0.206
Synth 1.553
Natural Product Likeliness 0.074
NR-PPAR-gamma 0.371
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.002
CACO-2 -4.935
MDCK 0.00000828
BBB 0.087
PPB 0.976211
VDSS 3.688
FU 0.0202083
CYP1A2-inh 0.251
CYP1A2-sub 0.188
CYP2c19-inh 0.353
CYP2c19-sub 0.06
CYP2c9-inh 0.117
CYP2c9-sub 0.928
CYP2d6-inh 0.287
CYP2d6-sub 0.129
CYP3a4-inh 0.192
CYP3a4-sub 0.046
CL 2.177
T12 0.062
hERG 0.302
Ames 0.526
ROA 0.407
SkinSen 0.952
Carcinogencity 0.191
EI 0.987
Respiratory 0.947
NR-Aromatase 0.311
Antiviral Yes
Prediction 0.737995