Chemoinformaics analysis of Tripentylphosphine oxide


Molecular Weight 260.402 nRot 12
Heavy Atom Molecular Weight 227.138 nRig 1
Exact Molecular Weight 260.227 nRing 0
Solubility: LogS -1.072 nHRing 0
Solubility: LogP 3.791 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 51.4862
nHD 0 BPOL 41.8138
QED 0.314
Synth 2.504
Natural Product Likeliness 0.179
NR-PPAR-gamma 0.208
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.267
Pgp-sub 0.258
HIA 0.003
CACO-2 -4.637
MDCK 0.0000145
BBB 0.12
PPB 0.977395
VDSS 3.507
FU 0.0203305
CYP1A2-inh 0.621
CYP1A2-sub 0.379
CYP2c19-inh 0.164
CYP2c19-sub 0.657
CYP2c9-inh 0.386
CYP2c9-sub 0.902
CYP2d6-inh 0.001
CYP2d6-sub 0.039
CYP3a4-inh 0.035
CYP3a4-sub 0.021
CL 1.281
T12 0.258
hERG 0.009
Ames 0.004
ROA 0.001
SkinSen 0.864
Carcinogencity 0.277
EI 0.896
Respiratory 0.746
NR-Aromatase 0.903
Antiviral Yes
Prediction 0.729471