Chemoinformaics analysis of Methylcyclohexane


Molecular Weight 98.189 nRot 0
Heavy Atom Molecular Weight 84.077 nRig 0
Exact Molecular Weight 98.1096 nRing 1
Solubility: LogS -5.546 nHRing 0
Solubility: LogP 5.474 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.0251
nHD 0 BPOL 14.0449
QED 0.492
Synth 1.535
Natural Product Likeliness 0.666
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.277
MDCK 0.0000135
BBB 0.776
PPB 0.970138
VDSS 2.594
FU 0.0283801
CYP1A2-inh 0.909
CYP1A2-sub 0.462
CYP2c19-inh 0.583
CYP2c19-sub 0.734
CYP2c9-inh 0.494
CYP2c9-sub 0.937
CYP2d6-inh 0.024
CYP2d6-sub 0.067
CYP3a4-inh 0.082
CYP3a4-sub 0.136
CL 6.633
T12 0.207
hERG 0.046
Ames 0.007
ROA 0.053
SkinSen 0.693
Carcinogencity 0.06
EI 0.982
Respiratory 0.4
NR-Aromatase 0.006
Antiviral No
Prediction 0.936164