Chemoinformaics analysis of 1,1-Diphenylpropane


Molecular Weight 196.293 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 196.125 nRing 2
Solubility: LogS -5.068 nHRing 0
Solubility: LogP 4.961 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 0 APOL 35.7187
nHD 0 BPOL 16.0513
QED 0.689
Synth 1.464
Natural Product Likeliness -0.196
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.131
Pgp-sub 0.766
HIA 0.002
CACO-2 -4.502
MDCK 0.0000158
BBB 0.849
PPB 0.965852
VDSS 1.301
FU 0.0212083
CYP1A2-inh 0.711
CYP1A2-sub 0.897
CYP2c19-inh 0.814
CYP2c19-sub 0.664
CYP2c9-inh 0.696
CYP2c9-sub 0.086
CYP2d6-inh 0.897
CYP2d6-sub 0.105
CYP3a4-inh 0.054
CYP3a4-sub 0.626
CL 5.312
T12 0.104
hERG 0.044
Ames 0.046
ROA 0.167
SkinSen 0.154
Carcinogencity 0.587
EI 0.832
Respiratory 0.049
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.602146