Chemoinformaics analysis of 1-Cyclohexene-1-butanal, alpha,2,6,6-tetramethyl-


Molecular Weight 208.345 nRot 4
Heavy Atom Molecular Weight 184.153 nRig 7
Exact Molecular Weight 208.183 nRing 1
Solubility: LogS -3.51 nHRing 0
Solubility: LogP 3.927 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.185
nHD 0 BPOL 24.945
QED 0.501
Synth 3.444
Natural Product Likeliness 2.221
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.533
Pgp-sub 0
HIA 0.004
CACO-2 -4.547
MDCK 0.0000154
BBB 0.96
PPB 0.815661
VDSS 5.354
FU 0.0834293
CYP1A2-inh 0.157
CYP1A2-sub 0.722
CYP2c19-inh 0.11
CYP2c19-sub 0.805
CYP2c9-inh 0.076
CYP2c9-sub 0.835
CYP2d6-inh 0.223
CYP2d6-sub 0.73
CYP3a4-inh 0.166
CYP3a4-sub 0.227
CL 8.618
T12 0.198
hERG 0.015
Ames 0.008
ROA 0.014
SkinSen 0.964
Carcinogencity 0.115
EI 0.982
Respiratory 0.488
NR-Aromatase 0.08
Antiviral Yes
Prediction 0.815457