Chemoinformaics analysis of (2E,6E)-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 -3.192 nHRing 0
Solubility: LogP 2.28 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 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.385
MDCK 0.000184871
BBB 0.357
PPB 0.857285
VDSS 0.642
FU 0.0730846
CYP1A2-inh 0.361
CYP1A2-sub 0.359
CYP2c19-inh 0.042
CYP2c19-sub 0.148
CYP2c9-inh 0.016
CYP2c9-sub 0.897
CYP2d6-inh 0.063
CYP2d6-sub 0.808
CYP3a4-inh 0.029
CYP3a4-sub 0.131
CL 4.512
T12 0.917
hERG 0.012
Ames 0.002
ROA 0.011
SkinSen 0.942
Carcinogencity 0.05
EI 0.988
Respiratory 0.032
NR-Aromatase 0.01
Antiviral No
Prediction 0.944614