Chemoinformaics analysis of 1,6-DIACETOXYHEXANE


Molecular Weight 202.25 nRot 7
Heavy Atom Molecular Weight 184.106 nRig 2
Exact Molecular Weight 202.121 nRing 0
Solubility: LogS -1.577 nHRing 0
Solubility: LogP 1.776 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 31.9103
nHD 0 BPOL 23.2657
QED 0.465
Synth 1.88
Natural Product Likeliness 0.443
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.149
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.581
MDCK 0.0000389
BBB 0.969
PPB 0.39859
VDSS 0.885
FU 0.738805
CYP1A2-inh 0.949
CYP1A2-sub 0.108
CYP2c19-inh 0.515
CYP2c19-sub 0.168
CYP2c9-inh 0.094
CYP2c9-sub 0.091
CYP2d6-inh 0.063
CYP2d6-sub 0.113
CYP3a4-inh 0.043
CYP3a4-sub 0.254
CL 4.221
T12 0.74
hERG 0.054
Ames 0.01
ROA 0.009
SkinSen 0.878
Carcinogencity 0.173
EI 0.985
Respiratory 0.06
NR-Aromatase 0.01
Antiviral No
Prediction 0.874425