Chemoinformaics analysis of (Z)-OCT-2-EN-1-OL


Molecular Weight 128.215 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 10
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -1.616 nHRing 0
Solubility: LogP 2.314 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 24.8307
nHD 1 BPOL 16.0513
QED 0.783
Synth 1.825
Natural Product Likeliness -0.341
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.096
HIA 0.004
CACO-2 -4.478
MDCK 0.00000898
BBB 0.99
PPB 0.431185
VDSS 2.916
FU 0.58481
CYP1A2-inh 0.249
CYP1A2-sub 0.955
CYP2c19-inh 0.039
CYP2c19-sub 0.945
CYP2c9-inh 0.006
CYP2c9-sub 0.728
CYP2d6-inh 0.901
CYP2d6-sub 0.938
CYP3a4-inh 0.013
CYP3a4-sub 0.309
CL 8.254
T12 0.666
hERG 0.173
Ames 0.018
ROA 0.932
SkinSen 0.881
Carcinogencity 0.055
EI 0.176
Respiratory 0.978
NR-Aromatase 0.045
Antiviral No
Prediction 0.955514