Chemoinformaics analysis of 2,7-Dimethyloctane


Molecular Weight 142.286 nRot 5
Heavy Atom Molecular Weight 120.11 nRig 2
Exact Molecular Weight 142.172 nRing 0
Solubility: LogS -0.15 nHRing 0
Solubility: LogP -2.174 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 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 0 No. of Arom Bond 0
nHA 0 APOL 31.3694
nHD 0 BPOL 22.0706
QED 0.223
Synth 3.863
Natural Product Likeliness 0.849
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.069
HIA 0.849
CACO-2 -5.669
MDCK 0.00513205
BBB 0.799
PPB 0.158045
VDSS 0.264
FU 0.679844
CYP1A2-inh 0.008
CYP1A2-sub 0.029
CYP2c19-inh 0.013
CYP2c19-sub 0.057
CYP2c9-inh 0.002
CYP2c9-sub 0.059
CYP2d6-inh 0.001
CYP2d6-sub 0.101
CYP3a4-inh 0.005
CYP3a4-sub 0.015
CL 1.334
T12 0.787
hERG 0.033
Ames 0.028
ROA 0.006
SkinSen 0.102
Carcinogencity 0.002
EI 0.157
Respiratory 0.317
NR-Aromatase 0.004
Antiviral No
Prediction 0.906617