Chemoinformaics analysis of PLATYCOGENIC-ACID-C


Molecular Weight 504.708 nRot 1
Heavy Atom Molecular Weight 456.324 nRig 27
Exact Molecular Weight 504.345 nRing 5
Solubility: LogS -3.782 nHRing 0
Solubility: LogP 3.515 No. of Aliphatic Rings 5
Acid Count 1 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 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 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 6 No. of Arom Bond 0
nHA 5 APOL 86.9181
nHD 5 BPOL 49.0219
QED 0.343
Synth 5.189
Natural Product Likeliness 3.328
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.009
HIA 0.547
CACO-2 -5.368
MDCK 0.0000267
BBB 0.952
PPB 0.877607
VDSS 0.769
FU 0.120703
CYP1A2-inh 0.001
CYP1A2-sub 0.133
CYP2c19-inh 0.003
CYP2c19-sub 0.874
CYP2c9-inh 0.049
CYP2c9-sub 0.754
CYP2d6-inh 0.002
CYP2d6-sub 0.195
CYP3a4-inh 0.039
CYP3a4-sub 0.121
CL 4.606
T12 0.041
hERG 0.003
Ames 0.02
ROA 0.215
SkinSen 0.008
Carcinogencity 0.039
EI 0.012
Respiratory 0.943
NR-Aromatase 0.871
Antiviral Yes
Prediction 0.565593