Chemoinformaics analysis of 8,13-Cyclotetradecatriene-1,3-diol


Molecular Weight 306.49 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 14
Exact Molecular Weight 306.256 nRing 1
Solubility: LogS -3.367 nHRing 0
Solubility: LogP 5.27 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 57.675
nHD 2 BPOL 34.109
QED 0.684
Synth 4.605
Natural Product Likeliness 3.328
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.012
HIA 0.01
CACO-2 -4.336
MDCK 0.0000194
BBB 0.377
PPB 0.974349
VDSS 1.432
FU 0.0307615
CYP1A2-inh 0.053
CYP1A2-sub 0.338
CYP2c19-inh 0.321
CYP2c19-sub 0.878
CYP2c9-inh 0.504
CYP2c9-sub 0.827
CYP2d6-inh 0.035
CYP2d6-sub 0.056
CYP3a4-inh 0.876
CYP3a4-sub 0.542
CL 7.845
T12 0.143
hERG 0.012
Ames 0.009
ROA 0.014
SkinSen 0.032
Carcinogencity 0.528
EI 0.085
Respiratory 0.005
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.530084