Chemoinformaics analysis of ANTHRANILIC-ACID-METHYL-ETHER


Molecular Weight 430.497 nRot 11
Heavy Atom Molecular Weight 400.257 nRig 14
Exact Molecular Weight 430.199 nRing 2
Solubility: LogS -2.954 nHRing 0
Solubility: LogP 6.638 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 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 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 6 APOL 65.6978
nHD 4 BPOL 33.5682
QED 0.22
Synth 2.64
Natural Product Likeliness 0.859
NR-PPAR-gamma 0.936
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.013
HIA 0.064
CACO-2 -5.36
MDCK 0.0000255
BBB 0.046
PPB 1.00264
VDSS 0.231
FU 0.00525249
CYP1A2-inh 0.658
CYP1A2-sub 0.156
CYP2c19-inh 0.217
CYP2c19-sub 0.049
CYP2c9-inh 0.598
CYP2c9-sub 0.252
CYP2d6-inh 0.826
CYP2d6-sub 0.141
CYP3a4-inh 0.181
CYP3a4-sub 0.016
CL 3.156
T12 0.823
hERG 0.258
Ames 0.052
ROA 0.059
SkinSen 0.831
Carcinogencity 0.034
EI 0.857
Respiratory 0.53
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.66024