Chemoinformaics analysis of 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole


Molecular Weight 205.301 nRot 1
Heavy Atom Molecular Weight 186.149 nRig 11
Exact Molecular Weight 205.147 nRing 2
Solubility: LogS -4.751 nHRing 1
Solubility: LogP 4.182 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 2 APOL 36.2811
nHD 0 BPOL 20.7969
QED 0.693
Synth 2.87
Natural Product Likeliness 0.224
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.821
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.652
MDCK 0.0000085
BBB 0.542
PPB 0.952433
VDSS 4.322
FU 0.0551678
CYP1A2-inh 0.96
CYP1A2-sub 0.916
CYP2c19-inh 0.791
CYP2c19-sub 0.692
CYP2c9-inh 0.634
CYP2c9-sub 0.835
CYP2d6-inh 0.739
CYP2d6-sub 0.866
CYP3a4-inh 0.157
CYP3a4-sub 0.382
CL 1.98
T12 0.217
hERG 0.02
Ames 0.037
ROA 0.247
SkinSen 0.096
Carcinogencity 0.533
EI 0.465
Respiratory 0.971
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.772728