Chemoinformaics analysis of 1,1-Dimethylcyclohexane


Molecular Weight 112.216 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 22
Exact Molecular Weight 112.125 nRing 1
Solubility: LogS -4.152 nHRing 0
Solubility: LogP 2.996 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.0287
nHD 0 BPOL 16.0513
QED 0.736
Synth 2.663
Natural Product Likeliness 1.568
NR-PPAR-gamma 0.912
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0
HIA 0.006
CACO-2 -4.825
MDCK 0.0000233
BBB 0.004
PPB 0.911173
VDSS 0.767
FU 0.125355
CYP1A2-inh 0.903
CYP1A2-sub 0.785
CYP2c19-inh 0.807
CYP2c19-sub 0.079
CYP2c9-inh 0.819
CYP2c9-sub 0.827
CYP2d6-inh 0.69
CYP2d6-sub 0.759
CYP3a4-inh 0.752
CYP3a4-sub 0.148
CL 8.543
T12 0.582
hERG 0.038
Ames 0.58
ROA 0.205
SkinSen 0.253
Carcinogencity 0.714
EI 0.854
Respiratory 0.19
NR-Aromatase 0.737
Antiviral No
Prediction 0.954681