Chemoinformaics analysis of 2,6-Dimethyl-2-octene


Molecular Weight 140.27 nRot 4
Heavy Atom Molecular Weight 120.11 nRig 1
Exact Molecular Weight 140.156 nRing 0
Solubility: LogS -4.744 nHRing 0
Solubility: LogP 5.088 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 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 20 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 30.0359
nHD 0 BPOL 20.0641
QED 0.521
Synth 2.778
Natural Product Likeliness 2.124
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.046
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.301
MDCK 0.0000162
BBB 0.728
PPB 0.972081
VDSS 4.165
FU 0.0335754
CYP1A2-inh 0.953
CYP1A2-sub 0.523
CYP2c19-inh 0.438
CYP2c19-sub 0.856
CYP2c9-inh 0.479
CYP2c9-sub 0.723
CYP2d6-inh 0.04
CYP2d6-sub 0.101
CYP3a4-inh 0.058
CYP3a4-sub 0.2
CL 13.906
T12 0.219
hERG 0.022
Ames 0.004
ROA 0.018
SkinSen 0.728
Carcinogencity 0.125
EI 0.983
Respiratory 0.149
NR-Aromatase 0.004
Antiviral No
Prediction 0.93515