Chemoinformaics analysis of 2-Methyl-2-vinyloxirane


Molecular Weight 84.118 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 4
Exact Molecular Weight 84.0575 nRing 1
Solubility: LogS -0.555 nHRing 1
Solubility: LogP 1.037 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 14.4863
nHD 0 BPOL 9.76166
QED 0.34
Synth 4.002
Natural Product Likeliness 2.635
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.284
MDCK 0.0000356
BBB 0.971
PPB 0.496412
VDSS 1.162
FU 0.545844
CYP1A2-inh 0.14
CYP1A2-sub 0.884
CYP2c19-inh 0.073
CYP2c19-sub 0.866
CYP2c9-inh 0.015
CYP2c9-sub 0.2
CYP2d6-inh 0.018
CYP2d6-sub 0.326
CYP3a4-inh 0.088
CYP3a4-sub 0.442
CL 5.348
T12 0.731
hERG 0.011
Ames 0.096
ROA 0.104
SkinSen 0.393
Carcinogencity 0.255
EI 0.991
Respiratory 0.134
NR-Aromatase 0.015
Antiviral No
Prediction 0.950861