Chemoinformaics analysis of 7-METHYL-3-OCTYNE


Molecular Weight 124.227 nRot 2
Heavy Atom Molecular Weight 108.099 nRig 1
Exact Molecular Weight 124.125 nRing 0
Solubility: LogS -3.695 nHRing 0
Solubility: LogP 3.736 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.6987
nHD 0 BPOL 16.0513
QED 0.496
Synth 2.874
Natural Product Likeliness 0.921
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.752
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.232
MDCK 0.000019
BBB 0.93
PPB 0.9522
VDSS 1.974
FU 0.00671654
CYP1A2-inh 0.959
CYP1A2-sub 0.779
CYP2c19-inh 0.936
CYP2c19-sub 0.907
CYP2c9-inh 0.839
CYP2c9-sub 0.958
CYP2d6-inh 0.047
CYP2d6-sub 0.272
CYP3a4-inh 0.146
CYP3a4-sub 0.202
CL 10.529
T12 0.518
hERG 0.021
Ames 0.008
ROA 0.045
SkinSen 0.707
Carcinogencity 0.356
EI 0.991
Respiratory 0.254
NR-Aromatase 0.005
Antiviral No
Prediction 0.955072