Chemoinformaics analysis of 1,2,3-Trimethylcyclohexane


Molecular Weight 126.243 nRot 0
Heavy Atom Molecular Weight 108.099 nRig 6
Exact Molecular Weight 126.141 nRing 1
Solubility: LogS -4.696 nHRing 0
Solubility: LogP 4.086 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 0.468
Synth 2.858
Natural Product Likeliness 0.817
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.339
MDCK 0.0000142
BBB 0.825
PPB 0.947175
VDSS 2.069
FU 0.0444288
CYP1A2-inh 0.743
CYP1A2-sub 0.818
CYP2c19-inh 0.12
CYP2c19-sub 0.902
CYP2c9-inh 0.37
CYP2c9-sub 0.268
CYP2d6-inh 0.02
CYP2d6-sub 0.239
CYP3a4-inh 0.16
CYP3a4-sub 0.466
CL 11.526
T12 0.158
hERG 0.015
Ames 0.048
ROA 0.045
SkinSen 0.395
Carcinogencity 0.116
EI 0.99
Respiratory 0.391
NR-Aromatase 0.003
Antiviral No
Prediction 0.942591