Chemoinformaics analysis of 5-(HEPTADEC-12-ENYL)-RESORCINOL


Molecular Weight 346.555 nRot 15
Heavy Atom Molecular Weight 308.251 nRig 7
Exact Molecular Weight 346.287 nRing 1
Solubility: LogS -3.806 nHRing 0
Solubility: LogP 8.339 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 65.3521
nHD 2 BPOL 38.1219
QED 0.258
Synth 2.337
Natural Product Likeliness 0.999
NR-PPAR-gamma 0.945
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.975
MDCK 0.0000113
BBB 0.058
PPB 0.991103
VDSS 5.022
FU 0.00769224
CYP1A2-inh 0.731
CYP1A2-sub 0.179
CYP2c19-inh 0.776
CYP2c19-sub 0.058
CYP2c9-inh 0.257
CYP2c9-sub 0.989
CYP2d6-inh 0.944
CYP2d6-sub 0.402
CYP3a4-inh 0.641
CYP3a4-sub 0.043
CL 7.396
T12 0.489
hERG 0.239
Ames 0.019
ROA 0.018
SkinSen 0.973
Carcinogencity 0.033
EI 0.943
Respiratory 0.612
NR-Aromatase 0.635
Antiviral Yes
Prediction 0.626958