Chemoinformaics analysis of Cyclohexane, [(1-methylpropyl)thio]-


Molecular Weight 172.337 nRot 3
Heavy Atom Molecular Weight 152.177 nRig 6
Exact Molecular Weight 172.129 nRing 1
Solubility: LogS -4.159 nHRing 0
Solubility: LogP 4.323 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 1 APOL 32.9359
nHD 0 BPOL 22.5241
QED 0.623
Synth 2.932
Natural Product Likeliness -0.342
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.325
MDCK 0.0000192
BBB 0.627
PPB 0.964055
VDSS 2.695
FU 0.0287479
CYP1A2-inh 0.975
CYP1A2-sub 0.809
CYP2c19-inh 0.754
CYP2c19-sub 0.69
CYP2c9-inh 0.617
CYP2c9-sub 0.819
CYP2d6-inh 0.023
CYP2d6-sub 0.312
CYP3a4-inh 0.061
CYP3a4-sub 0.203
CL 9.738
T12 0.278
hERG 0.02
Ames 0.007
ROA 0.026
SkinSen 0.584
Carcinogencity 0.354
EI 0.983
Respiratory 0.155
NR-Aromatase 0.011
Antiviral No
Prediction 0.917283