Chemoinformaics analysis of 5-METHYLSULFANYLPENTANENITRILE


Molecular Weight 129.228 nRot 4
Heavy Atom Molecular Weight 118.14 nRig 1
Exact Molecular Weight 129.061 nRing 0
Solubility: LogS -2.316 nHRing 0
Solubility: LogP 1.244 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 21.3547
nHD 0 BPOL 14.0653
QED 0.542
Synth 2.526
Natural Product Likeliness -0.866
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.01
HIA 0.004
CACO-2 -4.553
MDCK 0.0000323
BBB 0.996
PPB 0.485775
VDSS 1.088
FU 0.600326
CYP1A2-inh 0.881
CYP1A2-sub 0.886
CYP2c19-inh 0.1
CYP2c19-sub 0.119
CYP2c9-inh 0.03
CYP2c9-sub 0.526
CYP2d6-inh 0.009
CYP2d6-sub 0.129
CYP3a4-inh 0.024
CYP3a4-sub 0.258
CL 8.982
T12 0.887
hERG 0.009
Ames 0.023
ROA 0.38
SkinSen 0.671
Carcinogencity 0.863
EI 0.993
Respiratory 0.969
NR-Aromatase 0.01
Antiviral No
Prediction 0.939354