Chemoinformaics analysis of 2-Methyl-2-(4-methyl-3-cyclohexen-1-yl)oxirane


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 9
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -3.408 nHRing 1
Solubility: LogP 3.489 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 17.7873
QED 0.415
Synth 3.713
Natural Product Likeliness 3.075
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.404
MDCK 0.0000243
BBB 0.362
PPB 0.928724
VDSS 1.829
FU 0.0566557
CYP1A2-inh 0.518
CYP1A2-sub 0.33
CYP2c19-inh 0.208
CYP2c19-sub 0.85
CYP2c9-inh 0.069
CYP2c9-sub 0.384
CYP2d6-inh 0.011
CYP2d6-sub 0.468
CYP3a4-inh 0.069
CYP3a4-sub 0.264
CL 16.569
T12 0.308
hERG 0.014
Ames 0.02
ROA 0.021
SkinSen 0.787
Carcinogencity 0.865
EI 0.952
Respiratory 0.07
NR-Aromatase 0.018
Antiviral No
Prediction 0.945709