Chemoinformaics analysis of ARCTIC-ACID-B-METHYL-ESTER


Molecular Weight 290.365 nRot 3
Heavy Atom Molecular Weight 280.285 nRig 13
Exact Molecular Weight 290.007 nRing 2
Solubility: LogS -6.034 nHRing 2
Solubility: LogP 4.123 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 5 APOL 38.2539
nHD 0 BPOL 18.4241
QED 0.377
Synth 2.92
Natural Product Likeliness 0.864
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.463
Pgp-sub 0
HIA 0.009
CACO-2 -4.235
MDCK 0.0000122
BBB 0.001
PPB 1.01605
VDSS 1.221
FU 0.0125885
CYP1A2-inh 0.982
CYP1A2-sub 0.797
CYP2c19-inh 0.944
CYP2c19-sub 0.146
CYP2c9-inh 0.934
CYP2c9-sub 0.389
CYP2d6-inh 0.624
CYP2d6-sub 0.442
CYP3a4-inh 0.887
CYP3a4-sub 0.474
CL 1.4
T12 0.008
hERG 0.006
Ames 0.727
ROA 0.017
SkinSen 0.907
Carcinogencity 0.882
EI 0.936
Respiratory 0.111
NR-Aromatase 0.866
Antiviral Yes
Prediction 0.702697