Chemoinformaics analysis of PLATYCOGENIC-ACID-A


Molecular Weight 534.69 nRot 3
Heavy Atom Molecular Weight 488.322 nRig 28
Exact Molecular Weight 534.319 nRing 5
Solubility: LogS -3.423 nHRing 0
Solubility: LogP 2.786 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 6 APOL 87.1885
nHD 6 BPOL 47.8835
QED 0.302
Synth 5.287
Natural Product Likeliness 3.232
NR-PPAR-gamma 0.861
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.695
CACO-2 -6.02
MDCK 0.000140758
BBB 0.887
PPB 0.863798
VDSS 0.417
FU 0.143319
CYP1A2-inh 0.002
CYP1A2-sub 0.371
CYP2c19-inh 0.001
CYP2c19-sub 0.768
CYP2c9-inh 0.011
CYP2c9-sub 0.173
CYP2d6-inh 0.001
CYP2d6-sub 0.123
CYP3a4-inh 0.061
CYP3a4-sub 0.054
CL 1.612
T12 0.112
hERG 0.002
Ames 0.022
ROA 0.292
SkinSen 0.005
Carcinogencity 0.172
EI 0.02
Respiratory 0.86
NR-Aromatase 0.814
Antiviral Yes
Prediction 0.776706