Chemoinformaics analysis of 2-Ethyl-2-hydroxyhex-5-enol


Molecular Weight 144.214 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 10
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -4.656 nHRing 0
Solubility: LogP 7.462 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 25.6327
nHD 2 BPOL 16.0513
QED 0.07
Synth 4.499
Natural Product Likeliness 1.043
NR-PPAR-gamma 0.971
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.118
HIA 0.176
CACO-2 -5.346
MDCK 0.0000201
BBB 0.009
PPB 0.968216
VDSS 1.164
FU 0.0219482
CYP1A2-inh 0.019
CYP1A2-sub 0.364
CYP2c19-inh 0.048
CYP2c19-sub 0.052
CYP2c9-inh 0.065
CYP2c9-sub 0.961
CYP2d6-inh 0.005
CYP2d6-sub 0.091
CYP3a4-inh 0.112
CYP3a4-sub 0.018
CL 9.301
T12 0.104
hERG 0.015
Ames 0.028
ROA 0.042
SkinSen 0.962
Carcinogencity 0.016
EI 0.011
Respiratory 0.196
NR-Aromatase 0.918
Antiviral No
Prediction 0.940148