Chemoinformaics analysis of TRISFLAVASPIDIC-ACID


Molecular Weight 654.709 nRot 13
Heavy Atom Molecular Weight 612.373 nRig 24
Exact Molecular Weight 654.268 nRing 3
Solubility: LogS -2.2 nHRing 0
Solubility: LogP 5.434 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 96.0793
nHD 8 BPOL 45.6067
QED 0.128
Synth 4.525
Natural Product Likeliness 1.398
NR-PPAR-gamma 0.046
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.833
Pgp-sub 0.999
HIA 0.21
CACO-2 -6.037
MDCK 0.0000102
BBB 0.001
PPB 0.964989
VDSS 0.508
FU 0.0109604
CYP1A2-inh 0.028
CYP1A2-sub 0.873
CYP2c19-inh 0.034
CYP2c19-sub 0.077
CYP2c9-inh 0.451
CYP2c9-sub 0.959
CYP2d6-inh 0.138
CYP2d6-sub 0.154
CYP3a4-inh 0.162
CYP3a4-sub 0.222
CL 9.874
T12 0.154
hERG 0.039
Ames 0.034
ROA 0.235
SkinSen 0.797
Carcinogencity 0.125
EI 0.873
Respiratory 0.036
NR-Aromatase 0.306
Antiviral Yes
Prediction 0.955097