Chemoinformaics analysis of 4-HEXEN-1-OL, (4Z)-


Molecular Weight 100.161 nRot 3
Heavy Atom Molecular Weight 88.065 nRig 1
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS -0.696 nHRing 0
Solubility: LogP 1.453 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 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 12 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 18.8235
nHD 1 BPOL 12.0385
QED 0.419
Synth 2.613
Natural Product Likeliness 2.42
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.089
HIA 0.005
CACO-2 -4.148
MDCK 0.0000468
BBB 0.962
PPB 0.322166
VDSS 0.885
FU 0.707816
CYP1A2-inh 0.372
CYP1A2-sub 0.484
CYP2c19-inh 0.041
CYP2c19-sub 0.536
CYP2c9-inh 0.01
CYP2c9-sub 0.592
CYP2d6-inh 0.012
CYP2d6-sub 0.192
CYP3a4-inh 0.014
CYP3a4-sub 0.167
CL 10.221
T12 0.836
hERG 0.009
Ames 0.029
ROA 0.028
SkinSen 0.617
Carcinogencity 0.242
EI 0.994
Respiratory 0.041
NR-Aromatase 0.011
Antiviral No
Prediction 0.956833