Chemoinformaics analysis of 1,1,3-Trimethylcyclohexane


Molecular Weight 126.243 nRot 0
Heavy Atom Molecular Weight 108.099 nRig 6
Exact Molecular Weight 126.141 nRing 1
Solubility: LogS -4.561 nHRing 0
Solubility: LogP 4.463 No. of Aliphatic Rings 1
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 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.0323
nHD 0 BPOL 18.0577
QED 0.467
Synth 2.623
Natural Product Likeliness 1.451
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.377
MDCK 0.0000148
BBB 0.901
PPB 0.897901
VDSS 2.182
FU 0.154312
CYP1A2-inh 0.673
CYP1A2-sub 0.864
CYP2c19-inh 0.512
CYP2c19-sub 0.9
CYP2c9-inh 0.271
CYP2c9-sub 0.906
CYP2d6-inh 0.037
CYP2d6-sub 0.633
CYP3a4-inh 0.06
CYP3a4-sub 0.176
CL 7.455
T12 0.204
hERG 0.026
Ames 0.012
ROA 0.039
SkinSen 0.73
Carcinogencity 0.132
EI 0.983
Respiratory 0.743
NR-Aromatase 0.006
Antiviral No
Prediction 0.943591