Chemoinformaics analysis of (10R,11R)-Pterosin L


Molecular Weight 264.321 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 11
Exact Molecular Weight 264.136 nRing 2
Solubility: LogS -1.933 nHRing 0
Solubility: LogP 0.818 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 41.5939
nHD 3 BPOL 20.9321
QED 0.763
Synth 3.857
Natural Product Likeliness 2.306
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.089
HIA 0.339
CACO-2 -4.82
MDCK 0.00000584
BBB 0.341
PPB 0.621195
VDSS 0.961
FU 0.444822
CYP1A2-inh 0.116
CYP1A2-sub 0.584
CYP2c19-inh 0.015
CYP2c19-sub 0.816
CYP2c9-inh 0.005
CYP2c9-sub 0.226
CYP2d6-inh 0.006
CYP2d6-sub 0.202
CYP3a4-inh 0.022
CYP3a4-sub 0.411
CL 4.477
T12 0.45
hERG 0.013
Ames 0.054
ROA 0.045
SkinSen 0.081
Carcinogencity 0.016
EI 0.086
Respiratory 0.05
NR-Aromatase 0.865
Antiviral Yes
Prediction 0.753959