Chemoinformaics analysis of 2-Methyl-2-butene


Molecular Weight 70.135 nRot 0
Heavy Atom Molecular Weight 60.055 nRig 1
Exact Molecular Weight 70.0782 nRing 0
Solubility: LogS -2.554 nHRing 0
Solubility: LogP 2.968 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.0179
nHD 0 BPOL 10.0321
QED 0.382
Synth 2.437
Natural Product Likeliness 1.406
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.248
MDCK 0.000024
BBB 0.984
PPB 0.828319
VDSS 2.361
FU 0.177608
CYP1A2-inh 0.899
CYP1A2-sub 0.632
CYP2c19-inh 0.206
CYP2c19-sub 0.872
CYP2c9-inh 0.032
CYP2c9-sub 0.511
CYP2d6-inh 0.033
CYP2d6-sub 0.325
CYP3a4-inh 0.012
CYP3a4-sub 0.243
CL 13.536
T12 0.673
hERG 0.015
Ames 0.011
ROA 0.022
SkinSen 0.405
Carcinogencity 0.066
EI 0.994
Respiratory 0.101
NR-Aromatase 0.003
Antiviral No
Prediction 0.948376