Chemoinformaics analysis of 1-Cyclohexene-1-ethanol, 2,6,6-trimethyl-


Molecular Weight 168.28 nRot 2
Heavy Atom Molecular Weight 148.12 nRig 6
Exact Molecular Weight 168.151 nRing 1
Solubility: LogS -3.068 nHRing 0
Solubility: LogP 3.173 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 32.5079
nHD 1 BPOL 20.0641
QED 0.629
Synth 2.777
Natural Product Likeliness 1.915
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.083
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.371
MDCK 0.0000176
BBB 0.986
PPB 0.921345
VDSS 3.08
FU 0.065297
CYP1A2-inh 0.375
CYP1A2-sub 0.768
CYP2c19-inh 0.144
CYP2c19-sub 0.721
CYP2c9-inh 0.079
CYP2c9-sub 0.854
CYP2d6-inh 0.014
CYP2d6-sub 0.439
CYP3a4-inh 0.026
CYP3a4-sub 0.204
CL 9.386
T12 0.485
hERG 0.008
Ames 0.021
ROA 0.04
SkinSen 0.285
Carcinogencity 0.218
EI 0.986
Respiratory 0.121
NR-Aromatase 0.029
Antiviral No
Prediction 0.816391