Chemoinformaics analysis of 5-((Z)-tridec-8-en-1-yl)resorcinol


Molecular Weight 290.447 nRot 11
Heavy Atom Molecular Weight 260.207 nRig 7
Exact Molecular Weight 290.225 nRing 1
Solubility: LogS -3.22 nHRing 0
Solubility: LogP 5.615 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 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 19 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 53.3378
nHD 2 BPOL 30.0962
QED 0.404
Synth 2.309
Natural Product Likeliness 1.189
NR-PPAR-gamma 0.903
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.019
CACO-2 -4.88
MDCK 0.0000233
BBB 0.254
PPB 0.984084
VDSS 4.131
FU 0.00922118
CYP1A2-inh 0.921
CYP1A2-sub 0.403
CYP2c19-inh 0.888
CYP2c19-sub 0.078
CYP2c9-inh 0.448
CYP2c9-sub 0.984
CYP2d6-inh 0.966
CYP2d6-sub 0.868
CYP3a4-inh 0.678
CYP3a4-sub 0.096
CL 7.521
T12 0.937
hERG 0.217
Ames 0.076
ROA 0.059
SkinSen 0.966
Carcinogencity 0.042
EI 0.982
Respiratory 0.64
NR-Aromatase 0.625
Antiviral Yes
Prediction 0.600244