Chemoinformaics analysis of PISCIDIC-ACID-MONOETHYL-ESTER


Molecular Weight 316.441 nRot 2
Heavy Atom Molecular Weight 288.217 nRig 17
Exact Molecular Weight 316.204 nRing 3
Solubility: LogS -4.276 nHRing 0
Solubility: LogP 4.668 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 54.4762
nHD 2 BPOL 28.9578
QED 0.837
Synth 3.641
Natural Product Likeliness 2.253
NR-PPAR-gamma 0.912
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.009
CACO-2 -4.882
MDCK 0.0000207
BBB 0.319
PPB 0.983492
VDSS 0.3
FU 0.0200362
CYP1A2-inh 0.07
CYP1A2-sub 0.872
CYP2c19-inh 0.048
CYP2c19-sub 0.915
CYP2c9-inh 0.39
CYP2c9-sub 0.955
CYP2d6-inh 0.036
CYP2d6-sub 0.436
CYP3a4-inh 0.081
CYP3a4-sub 0.188
CL 0.856
T12 0.207
hERG 0.005
Ames 0.022
ROA 0.329
SkinSen 0.139
Carcinogencity 0.039
EI 0.858
Respiratory 0.875
NR-Aromatase 0.879
Antiviral No
Prediction 0.794527