Chemoinformaics analysis of Cyclohexanol, 1-methyl-4-(1-methylethyl)-


Molecular Weight 156.269 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 156.151 nRing 1
Solubility: LogS -2.416 nHRing 0
Solubility: LogP 2.709 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 1 No. of Arom Bond 0
nHA 1 APOL 30.8379
nHD 1 BPOL 20.0641
QED 0.618
Synth 2.646
Natural Product Likeliness 1.72
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.264
MDCK 0.000019
BBB 0.871
PPB 0.819221
VDSS 1.97
FU 0.16898
CYP1A2-inh 0.106
CYP1A2-sub 0.634
CYP2c19-inh 0.084
CYP2c19-sub 0.895
CYP2c9-inh 0.197
CYP2c9-sub 0.897
CYP2d6-inh 0.018
CYP2d6-sub 0.275
CYP3a4-inh 0.021
CYP3a4-sub 0.284
CL 11.839
T12 0.382
hERG 0.025
Ames 0.005
ROA 0.022
SkinSen 0.158
Carcinogencity 0.082
EI 0.989
Respiratory 0.031
NR-Aromatase 0.005
Antiviral No
Prediction 0.908283