Chemoinformaics analysis of BENZENEPROPANENITRILE


Molecular Weight 131.178 nRot 2
Heavy Atom Molecular Weight 122.106 nRig 7
Exact Molecular Weight 131.074 nRing 1
Solubility: LogS -2.478 nHRing 0
Solubility: LogP 1.714 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 22.1311
nHD 0 BPOL 9.59886
QED 0.603
Synth 1.628
Natural Product Likeliness -0.605
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.295
MDCK 0.00011032
BBB 0.99
PPB 0.779608
VDSS 2.2
FU 0.210045
CYP1A2-inh 0.962
CYP1A2-sub 0.703
CYP2c19-inh 0.57
CYP2c19-sub 0.061
CYP2c9-inh 0.168
CYP2c9-sub 0.267
CYP2d6-inh 0.025
CYP2d6-sub 0.146
CYP3a4-inh 0.029
CYP3a4-sub 0.309
CL 8.245
T12 0.853
hERG 0.019
Ames 0.12
ROA 0.251
SkinSen 0.373
Carcinogencity 0.818
EI 0.993
Respiratory 0.967
NR-Aromatase 0.012
Antiviral No
Prediction 0.893648