Chemoinformaics analysis of 4-(2,2,6-TRIMETHYLCYCLOHEXYL)BUTAN-2-OL


Molecular Weight 198.35 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 6
Exact Molecular Weight 198.198 nRing 1
Solubility: LogS -3.904 nHRing 0
Solubility: LogP 4.152 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 39.8486
nHD 1 BPOL 26.0834
QED 0.734
Synth 3.637
Natural Product Likeliness 2.663
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.415
MDCK 0.0000159
BBB 0.595
PPB 0.941606
VDSS 1.513
FU 0.0776106
CYP1A2-inh 0.319
CYP1A2-sub 0.844
CYP2c19-inh 0.204
CYP2c19-sub 0.9
CYP2c9-inh 0.276
CYP2c9-sub 0.93
CYP2d6-inh 0.008
CYP2d6-sub 0.733
CYP3a4-inh 0.068
CYP3a4-sub 0.329
CL 9.82
T12 0.168
hERG 0.017
Ames 0.01
ROA 0.021
SkinSen 0.334
Carcinogencity 0.038
EI 0.843
Respiratory 0.337
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.771357