Chemoinformaics analysis of 4,5-DIETHYLOCTANE


Molecular Weight 170.34 nRot 7
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -5.792 nHRing 0
Solubility: LogP 5.741 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 37.3766
nHD 0 BPOL 26.0834
QED 0.522
Synth 3.141
Natural Product Likeliness 0.448
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.032
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.297
MDCK 0.0000128
BBB 0.453
PPB 0.975199
VDSS 2.855
FU 0.0197371
CYP1A2-inh 0.779
CYP1A2-sub 0.876
CYP2c19-inh 0.495
CYP2c19-sub 0.907
CYP2c9-inh 0.674
CYP2c9-sub 0.751
CYP2d6-inh 0.148
CYP2d6-sub 0.309
CYP3a4-inh 0.535
CYP3a4-sub 0.261
CL 7.991
T12 0.178
hERG 0.065
Ames 0.003
ROA 0.063
SkinSen 0.281
Carcinogencity 0.039
EI 0.964
Respiratory 0.159
NR-Aromatase 0.004
Antiviral No
Prediction 0.574319