Chemoinformaics analysis of (3e)-2,6-dimethylhepta-3,5-dien-2-ol


Molecular Weight 140.226 nRot 2
Heavy Atom Molecular Weight 124.098 nRig 2
Exact Molecular Weight 140.12 nRing 0
Solubility: LogS -1.586 nHRing 0
Solubility: LogP 2.315 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 0.583
Synth 3.113
Natural Product Likeliness 2.898
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.01
HIA 0.005
CACO-2 -4.171
MDCK 0.0000221
BBB 0.987
PPB 0.565997
VDSS 1.521
FU 0.543631
CYP1A2-inh 0.108
CYP1A2-sub 0.484
CYP2c19-inh 0.076
CYP2c19-sub 0.896
CYP2c9-inh 0.024
CYP2c9-sub 0.726
CYP2d6-inh 0.162
CYP2d6-sub 0.738
CYP3a4-inh 0.015
CYP3a4-sub 0.321
CL 7.757
T12 0.801
hERG 0.016
Ames 0.006
ROA 0.051
SkinSen 0.946
Carcinogencity 0.655
EI 0.992
Respiratory 0.235
NR-Aromatase 0.005
Antiviral No
Prediction 0.948614