Chemoinformaics analysis of PI-phosphatidylinositol


Molecular Weight 863.12 nRot 38
Heavy Atom Molecular Weight 779.456 nRig 12
Exact Molecular Weight 862.557 nRing 1
Solubility: LogS -2.19 nHRing 0
Solubility: LogP 8.818 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 142 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 83 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 12 APOL 144.55
nHD 6 BPOL 100.654
QED 0.017
Synth 4.958
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.926
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.057
HIA 0.778
CACO-2 -5.295
MDCK 0.00000707
BBB 0.008
PPB 0.995737
VDSS 0.698
FU 0.0186741
CYP1A2-inh 0.005
CYP1A2-sub 0.055
CYP2c19-inh 0.046
CYP2c19-sub 0.027
CYP2c9-inh 0.137
CYP2c9-sub 0.998
CYP2d6-inh 0.002
CYP2d6-sub 0.012
CYP3a4-inh 0.302
CYP3a4-sub 0.003
CL 0.871
T12 0.083
hERG 0.231
Ames 0.014
ROA 0
SkinSen 0.96
Carcinogencity 0.412
EI 0.009
Respiratory 0.321
NR-Aromatase 0.18
Antiviral Yes
Prediction 0.696574