Chemoinformaics analysis of Hexanenitrile, 6-(methylthio)-


Molecular Weight 143.255 nRot 5
Heavy Atom Molecular Weight 130.151 nRig 1
Exact Molecular Weight 143.077 nRing 0
Solubility: LogS -2.773 nHRing 0
Solubility: LogP 1.755 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 24.3583
nHD 0 BPOL 16.0717
QED 0.552
Synth 2.419
Natural Product Likeliness -0.651
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.015
HIA 0.004
CACO-2 -4.561
MDCK 0.0000344
BBB 0.995
PPB 0.621357
VDSS 1.125
FU 0.473795
CYP1A2-inh 0.926
CYP1A2-sub 0.851
CYP2c19-inh 0.16
CYP2c19-sub 0.129
CYP2c9-inh 0.063
CYP2c9-sub 0.604
CYP2d6-inh 0.01
CYP2d6-sub 0.122
CYP3a4-inh 0.031
CYP3a4-sub 0.235
CL 8.95
T12 0.866
hERG 0.009
Ames 0.019
ROA 0.282
SkinSen 0.705
Carcinogencity 0.855
EI 0.992
Respiratory 0.969
NR-Aromatase 0.013
Antiviral No
Prediction 0.950984