Chemoinformaics analysis of 2,2,7-TRIMETHYL-3-OCTYNE


Molecular Weight 152.281 nRot 2
Heavy Atom Molecular Weight 132.121 nRig 1
Exact Molecular Weight 152.156 nRing 0
Solubility: LogS -4.815 nHRing 0
Solubility: LogP 4.633 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 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 11 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 31.7059
nHD 0 BPOL 20.0641
QED 0.531
Synth 2.849
Natural Product Likeliness 0.632
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.807
Pgp-sub 0
HIA 0.016
CACO-2 -4.357
MDCK 0.0000163
BBB 0.771
PPB 0.969217
VDSS 2.035
FU 0.00815767
CYP1A2-inh 0.855
CYP1A2-sub 0.857
CYP2c19-inh 0.951
CYP2c19-sub 0.931
CYP2c9-inh 0.884
CYP2c9-sub 0.966
CYP2d6-inh 0.032
CYP2d6-sub 0.389
CYP3a4-inh 0.311
CYP3a4-sub 0.223
CL 8.849
T12 0.354
hERG 0.011
Ames 0.006
ROA 0.032
SkinSen 0.424
Carcinogencity 0.107
EI 0.985
Respiratory 0.093
NR-Aromatase 0.011
Antiviral No
Prediction 0.824557