Chemoinformaics analysis of ALPHA-RESORCYLIC-ACID


Molecular Weight 496.913 nRot 6
Heavy Atom Molecular Weight 448.529 nRig 7
Exact Molecular Weight 496.286 nRing 1
Solubility: LogS -7.345 nHRing 0
Solubility: LogP 7.835 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 4 APOL 93.5541
nHD 0 BPOL 100.55
QED 0.37
Synth 2.932
Natural Product Likeliness -0.113
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.946
Pgp-sub 0.003
HIA 0.984
CACO-2 -5.723
MDCK 0.0000131
BBB 0
PPB 1.09714
VDSS 6.67
FU 0.00472348
CYP1A2-inh 0.203
CYP1A2-sub 0.958
CYP2c19-inh 0.733
CYP2c19-sub 0.915
CYP2c9-inh 0.745
CYP2c9-sub 0.878
CYP2d6-inh 0.087
CYP2d6-sub 0.877
CYP3a4-inh 0.762
CYP3a4-sub 0.267
CL 3.237
T12 0.684
hERG 0.006
Ames 0.009
ROA 0.05
SkinSen 0.04
Carcinogencity 0.007
EI 0.989
Respiratory 0.352
NR-Aromatase 0.099
Antiviral Yes
Prediction 0.539957