Chemoinformaics analysis of (E)-Hexadec-11-en-1-ol


Molecular Weight 240.431 nRot 13
Heavy Atom Molecular Weight 208.175 nRig 1
Exact Molecular Weight 240.245 nRing 0
Solubility: LogS -1.84 nHRing 0
Solubility: LogP 2.171 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.8594
nHD 1 BPOL 32.1026
QED 0.542
Synth 1.909
Natural Product Likeliness 0.169
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.128
MDCK 0.0000316
BBB 0.984
PPB 0.38074
VDSS 0.991
FU 0.757067
CYP1A2-inh 0.856
CYP1A2-sub 0.599
CYP2c19-inh 0.255
CYP2c19-sub 0.87
CYP2c9-inh 0.058
CYP2c9-sub 0.353
CYP2d6-inh 0.012
CYP2d6-sub 0.386
CYP3a4-inh 0.015
CYP3a4-sub 0.284
CL 8.94
T12 0.709
hERG 0.027
Ames 0.013
ROA 0.029
SkinSen 0.196
Carcinogencity 0.09
EI 0.983
Respiratory 0.177
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.730919