Chemoinformaics analysis of 1,3,5,5-Tetramethyl-1,3-cyclohexadiene


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -3.393 nHRing 0
Solubility: LogP 3.333 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.3687
nHD 0 BPOL 16.0513
QED 0.479
Synth 3.227
Natural Product Likeliness 1.541
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.08
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.504
MDCK 0.0000184
BBB 0.56
PPB 0.806562
VDSS 2.372
FU 0.375077
CYP1A2-inh 0.609
CYP1A2-sub 0.915
CYP2c19-inh 0.737
CYP2c19-sub 0.924
CYP2c9-inh 0.317
CYP2c9-sub 0.833
CYP2d6-inh 0.566
CYP2d6-sub 0.908
CYP3a4-inh 0.034
CYP3a4-sub 0.381
CL 4.23
T12 0.778
hERG 0.019
Ames 0.003
ROA 0.02
SkinSen 0.932
Carcinogencity 0.269
EI 0.978
Respiratory 0.222
NR-Aromatase 0.013
Antiviral No
Prediction 0.941956