Chemoinformaics analysis of GAMMA-RESORCYLATE


Molecular Weight 153.113 nRot 1
Heavy Atom Molecular Weight 148.073 nRig 7
Exact Molecular Weight 153.019 nRing 1
Solubility: LogS -2.276 nHRing 0
Solubility: LogP 1.864 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 18.232
nHD 2 BPOL 6.75204
QED 0.559
Synth 1.972
Natural Product Likeliness 0.622
NR-PPAR-gamma 0.302
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.079
CACO-2 -5.626
MDCK 0.00000606
BBB 0.139
PPB 0.814496
VDSS 0.325
FU 0.215682
CYP1A2-inh 0.057
CYP1A2-sub 0.084
CYP2c19-inh 0.033
CYP2c19-sub 0.048
CYP2c9-inh 0.247
CYP2c9-sub 0.146
CYP2d6-inh 0.05
CYP2d6-sub 0.141
CYP3a4-inh 0.052
CYP3a4-sub 0.039
CL 5.018
T12 0.915
hERG 0.032
Ames 0.118
ROA 0.123
SkinSen 0.409
Carcinogencity 0.152
EI 0.975
Respiratory 0.942
NR-Aromatase 0.004
Antiviral No
Prediction 0.796735