Chemoinformaics analysis of 13-Heptadecyn-1-ol


Molecular Weight 252.442 nRot 12
Heavy Atom Molecular Weight 220.186 nRig 1
Exact Molecular Weight 252.245 nRing 0
Solubility: LogS -5.748 nHRing 0
Solubility: LogP 5.765 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 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 17 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 50.5294
nHD 1 BPOL 32.1026
QED 0.379
Synth 2.312
Natural Product Likeliness 0.879
NR-PPAR-gamma 0.238
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.66
MDCK 0.0000123
BBB 0.599
PPB 0.971902
VDSS 1.78
FU 0.00967738
CYP1A2-inh 0.648
CYP1A2-sub 0.192
CYP2c19-inh 0.699
CYP2c19-sub 0.061
CYP2c9-inh 0.307
CYP2c9-sub 0.97
CYP2d6-inh 0.078
CYP2d6-sub 0.076
CYP3a4-inh 0.312
CYP3a4-sub 0.053
CL 6.784
T12 0.253
hERG 0.134
Ames 0.005
ROA 0.017
SkinSen 0.96
Carcinogencity 0.061
EI 0.929
Respiratory 0.276
NR-Aromatase 0.237
Antiviral Yes
Prediction 0.718361