Chemoinformaics analysis of 2-Cyclohexen-1-OL


Molecular Weight 98.145 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 6
Exact Molecular Weight 98.0732 nRing 1
Solubility: LogS -0.423 nHRing 0
Solubility: LogP 1.042 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 17.4899
nHD 1 BPOL 10.0321
QED 0.449
Synth 3.342
Natural Product Likeliness 2.872
NR-PPAR-gamma 0.049
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.031
HIA 0.037
CACO-2 -4.252
MDCK 0.0000368
BBB 0.942
PPB 0.259792
VDSS 1.444
FU 0.623518
CYP1A2-inh 0.237
CYP1A2-sub 0.826
CYP2c19-inh 0.038
CYP2c19-sub 0.716
CYP2c9-inh 0.012
CYP2c9-sub 0.892
CYP2d6-inh 0.007
CYP2d6-sub 0.637
CYP3a4-inh 0.014
CYP3a4-sub 0.159
CL 8.664
T12 0.767
hERG 0.004
Ames 0.081
ROA 0.653
SkinSen 0.522
Carcinogencity 0.371
EI 0.989
Respiratory 0.174
NR-Aromatase 0.008
Antiviral No
Prediction 0.950276