Chemoinformaics analysis of (2E,6Z)-Nona-2,6-dien-1-ol


Molecular Weight 140.226 nRot 5
Heavy Atom Molecular Weight 124.098 nRig 2
Exact Molecular Weight 140.12 nRing 0
Solubility: LogS -1.85 nHRing 0
Solubility: LogP 2.749 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 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 9 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 26.5007
nHD 1 BPOL 16.0513
QED 0.459
Synth 2.918
Natural Product Likeliness 2.313
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.398
HIA 0.004
CACO-2 -4.208
MDCK 0.000313059
BBB 0.915
PPB 0.76102
VDSS 0.932
FU 0.215954
CYP1A2-inh 0.438
CYP1A2-sub 0.33
CYP2c19-inh 0.033
CYP2c19-sub 0.189
CYP2c9-inh 0.013
CYP2c9-sub 0.846
CYP2d6-inh 0.011
CYP2d6-sub 0.39
CYP3a4-inh 0.058
CYP3a4-sub 0.14
CL 10.398
T12 0.845
hERG 0.008
Ames 0.012
ROA 0.023
SkinSen 0.959
Carcinogencity 0.136
EI 0.993
Respiratory 0.058
NR-Aromatase 0.012
Antiviral No
Prediction 0.944614