Chemoinformaics analysis of GAMMA-RESORCYLIC-ACID-MONOMETHYL-ETHER


Molecular Weight 278.436 nRot 13
Heavy Atom Molecular Weight 248.196 nRig 4
Exact Molecular Weight 278.225 nRing 0
Solubility: LogS -4.975 nHRing 0
Solubility: LogP 6.193 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
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 18 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 1 APOL 51.6678
nHD 1 BPOL 30.9642
QED 0.348
Synth 2.55
Natural Product Likeliness 1.134
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.611
MDCK 0.00000483
BBB 0.292
PPB 0.971466
VDSS 0.6
FU 0.0233796
CYP1A2-inh 0.128
CYP1A2-sub 0.157
CYP2c19-inh 0.035
CYP2c19-sub 0.064
CYP2c9-inh 0.363
CYP2c9-sub 0.986
CYP2d6-inh 0.007
CYP2d6-sub 0.112
CYP3a4-inh 0.137
CYP3a4-sub 0.022
CL 5.02
T12 0.713
hERG 0.002
Ames 0.163
ROA 0.006
SkinSen 0.968
Carcinogencity 0.094
EI 0.985
Respiratory 0.664
NR-Aromatase 0.064
Antiviral Yes
Prediction 0.588874