Chemoinformaics analysis of GAMMA-RESORCYLIC-ACID


Molecular Weight 258.273 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 13
Exact Molecular Weight 258.089 nRing 2
Solubility: LogS -3.34 nHRing 0
Solubility: LogP 4.118 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 3 APOL 37.5931
nHD 3 BPOL 14.9129
QED 0.791
Synth 2.019
Natural Product Likeliness 0.331
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.046
CACO-2 -5.275
MDCK 0.00000696
BBB 0.046
PPB 0.984467
VDSS 0.276
FU 0.011254
CYP1A2-inh 0.403
CYP1A2-sub 0.124
CYP2c19-inh 0.181
CYP2c19-sub 0.055
CYP2c9-inh 0.695
CYP2c9-sub 0.167
CYP2d6-inh 0.53
CYP2d6-sub 0.152
CYP3a4-inh 0.112
CYP3a4-sub 0.239
CL 3.03
T12 0.873
hERG 0.113
Ames 0.08
ROA 0.123
SkinSen 0.164
Carcinogencity 0.107
EI 0.758
Respiratory 0.374
NR-Aromatase 0.007
Antiviral No
Prediction 0.74681