Chemoinformaics analysis of 13-Tetradecene-1,3-diyne-6,7-diol


Molecular Weight 398.628 nRot 21
Heavy Atom Molecular Weight 352.26 nRig 27
Exact Molecular Weight 398.34 nRing 0
Solubility: LogS -4.517 nHRing 0
Solubility: LogP 5.565 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 73.9605
nHD 3 BPOL 47.0155
QED 0.281
Synth 5.245
Natural Product Likeliness 2.812
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.074
Pgp-sub 0.004
HIA 0.207
CACO-2 -4.863
MDCK 0.0000381
BBB 0.155
PPB 0.987317
VDSS 1.588
FU 0.0114908
CYP1A2-inh 0.002
CYP1A2-sub 0.294
CYP2c19-inh 0.006
CYP2c19-sub 0.792
CYP2c9-inh 0.03
CYP2c9-sub 0.096
CYP2d6-inh 0.001
CYP2d6-sub 0.269
CYP3a4-inh 0.241
CYP3a4-sub 0.496
CL 5.095
T12 0.016
hERG 0.004
Ames 0.044
ROA 0.091
SkinSen 0.007
Carcinogencity 0.023
EI 0.005
Respiratory 0.683
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.659488