Chemoinformaics analysis of 6,10-Dimethylundeca-5,9-dien-2-ol


Molecular Weight 196.334 nRot 6
Heavy Atom Molecular Weight 172.142 nRig 2
Exact Molecular Weight 196.183 nRing 0
Solubility: LogS -3.322 nHRing 0
Solubility: LogP 4.662 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 38.515
nHD 1 BPOL 24.077
QED 0.64
Synth 3.105
Natural Product Likeliness 2.581
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.47
Pgp-sub 0.027
HIA 0.007
CACO-2 -4.391
MDCK 0.0000173
BBB 0.421
PPB 0.941649
VDSS 2.985
FU 0.0596094
CYP1A2-inh 0.771
CYP1A2-sub 0.298
CYP2c19-inh 0.272
CYP2c19-sub 0.677
CYP2c9-inh 0.155
CYP2c9-sub 0.918
CYP2d6-inh 0.019
CYP2d6-sub 0.163
CYP3a4-inh 0.049
CYP3a4-sub 0.198
CL 14.281
T12 0.36
hERG 0.016
Ames 0.003
ROA 0.006
SkinSen 0.812
Carcinogencity 0.301
EI 0.976
Respiratory 0.015
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.590499