Chemoinformaics analysis of 2-Methylene-6-methyl-5,7-octadien-1-ol


Molecular Weight 152.237 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -1.346 nHRing 0
Solubility: LogP 1.438 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 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 10 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 28.1707
nHD 1 BPOL 16.0513
QED 0.474
Synth 3.491
Natural Product Likeliness 3.238
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.396
MDCK 0.0000325
BBB 0.989
PPB 0.440928
VDSS 1.301
FU 0.562996
CYP1A2-inh 0.066
CYP1A2-sub 0.16
CYP2c19-inh 0.023
CYP2c19-sub 0.514
CYP2c9-inh 0.005
CYP2c9-sub 0.279
CYP2d6-inh 0.007
CYP2d6-sub 0.874
CYP3a4-inh 0.014
CYP3a4-sub 0.216
CL 7.884
T12 0.91
hERG 0.009
Ames 0.313
ROA 0.062
SkinSen 0.755
Carcinogencity 0.891
EI 0.993
Respiratory 0.926
NR-Aromatase 0.054
Antiviral No
Prediction 0.937189