Chemoinformaics analysis of PSEUDOLARIC-ACID-A


Molecular Weight 388.46 nRot 4
Heavy Atom Molecular Weight 360.236 nRig 20
Exact Molecular Weight 388.189 nRing 3
Solubility: LogS -3.984 nHRing 1
Solubility: LogP 3.46 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 60.2222
nHD 1 BPOL 34.1658
QED 0.342
Synth 5.326
Natural Product Likeliness 3.482
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.071
Pgp-sub 0.001
HIA 0.085
CACO-2 -5.194
MDCK 0.0000219
BBB 0.101
PPB 0.862982
VDSS 0.401
FU 0.171387
CYP1A2-inh 0.012
CYP1A2-sub 0.167
CYP2c19-inh 0.074
CYP2c19-sub 0.287
CYP2c9-inh 0.13
CYP2c9-sub 0.119
CYP2d6-inh 0.112
CYP2d6-sub 0.102
CYP3a4-inh 0.293
CYP3a4-sub 0.217
CL 1.879
T12 0.251
hERG 0.06
Ames 0.016
ROA 0.933
SkinSen 0.078
Carcinogencity 0.945
EI 0.012
Respiratory 0.878
NR-Aromatase 0.409
Antiviral Yes
Prediction 0.689375