Chemoinformaics analysis of 1,2,3,4-Tetramethylcyclohexane


Molecular Weight 140.27 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 140.156 nRing 1
Solubility: LogS -5.067 nHRing 0
Solubility: LogP 4.149 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 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 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 30.0359
nHD 0 BPOL 20.0641
QED 0.484
Synth 3.376
Natural Product Likeliness 0.771
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.378
MDCK 0.0000132
BBB 0.738
PPB 0.951952
VDSS 2.249
FU 0.0424737
CYP1A2-inh 0.79
CYP1A2-sub 0.793
CYP2c19-inh 0.085
CYP2c19-sub 0.945
CYP2c9-inh 0.318
CYP2c9-sub 0.258
CYP2d6-inh 0.006
CYP2d6-sub 0.439
CYP3a4-inh 0.27
CYP3a4-sub 0.597
CL 15.255
T12 0.178
hERG 0.011
Ames 0.09
ROA 0.074
SkinSen 0.09
Carcinogencity 0.112
EI 0.98
Respiratory 0.169
NR-Aromatase 0.002
Antiviral No
Prediction 0.935317