Chemoinformaics analysis of (E)-UNDEC-2-EN-1-OL


Molecular Weight 170.296 nRot 8
Heavy Atom Molecular Weight 148.12 nRig 0
Exact Molecular Weight 170.167 nRing 0
Solubility: LogS -3.923 nHRing 0
Solubility: LogP 3.997 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 33.8414
nHD 1 BPOL 22.0706
QED 0.5
Synth 2.469
Natural Product Likeliness 0.164
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.288
MDCK 0.0000193
BBB 0.98
PPB 0.910992
VDSS 2.345
FU 0.177036
CYP1A2-inh 0.617
CYP1A2-sub 0.921
CYP2c19-inh 0.362
CYP2c19-sub 0.932
CYP2c9-inh 0.115
CYP2c9-sub 0.92
CYP2d6-inh 0.016
CYP2d6-sub 0.878
CYP3a4-inh 0.034
CYP3a4-sub 0.213
CL 7.552
T12 0.397
hERG 0.057
Ames 0.011
ROA 0.263
SkinSen 0.293
Carcinogencity 0.264
EI 0.986
Respiratory 0.795
NR-Aromatase 0.004
Antiviral No
Prediction 0.746363