Chemoinformaics analysis of 1-[(E)-HEX-1-ENYL]CYCLOHEXAN-1-OL


Molecular Weight 182.307 nRot 4
Heavy Atom Molecular Weight 160.131 nRig 0
Exact Molecular Weight 182.167 nRing 1
Solubility: LogS 0.281 nHRing 0
Solubility: LogP 0.903 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 35.5114
nHD 1 BPOL 22.0706
QED 0.565
Synth 2.609
Natural Product Likeliness -0.051
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.028
HIA 0.002
CACO-2 -4.29
MDCK 0.0000384
BBB 0.574
PPB 0.207039
VDSS 1.265
FU 0.681585
CYP1A2-inh 0.031
CYP1A2-sub 0.284
CYP2c19-inh 0.029
CYP2c19-sub 0.589
CYP2c9-inh 0.013
CYP2c9-sub 0.061
CYP2d6-inh 0.003
CYP2d6-sub 0.09
CYP3a4-inh 0.008
CYP3a4-sub 0.183
CL 7.405
T12 0.708
hERG 0.201
Ames 0.08
ROA 0.028
SkinSen 0.362
Carcinogencity 0.308
EI 0.984
Respiratory 0.013
NR-Aromatase 0.053
Antiviral Yes
Prediction 0.594887