Chemoinformaics analysis of 5-(PENTADECA-8,11,14-TRIEN-1-YL)RESORCINOL


Molecular Weight 314.469 nRot 12
Heavy Atom Molecular Weight 284.229 nRig 9
Exact Molecular Weight 314.225 nRing 1
Solubility: LogS -4.023 nHRing 0
Solubility: LogP 6.616 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 56.6778
nHD 2 BPOL 30.0962
QED 0.363
Synth 2.736
Natural Product Likeliness 1.535
NR-PPAR-gamma 0.945
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.009
CACO-2 -4.766
MDCK 0.0000197
BBB 0.188
PPB 0.991308
VDSS 2.341
FU 0.0130046
CYP1A2-inh 0.977
CYP1A2-sub 0.158
CYP2c19-inh 0.946
CYP2c19-sub 0.059
CYP2c9-inh 0.802
CYP2c9-sub 0.979
CYP2d6-inh 0.963
CYP2d6-sub 0.855
CYP3a4-inh 0.844
CYP3a4-sub 0.083
CL 9.534
T12 0.771
hERG 0.011
Ames 0.037
ROA 0.016
SkinSen 0.971
Carcinogencity 0.138
EI 0.986
Respiratory 0.887
NR-Aromatase 0.622
Antiviral Yes
Prediction 0.565766