Chemoinformaics analysis of SEC-BUTYL ISOTHIOCYANATE


Molecular Weight 115.201 nRot 2
Heavy Atom Molecular Weight 106.129 nRig 2
Exact Molecular Weight 115.046 nRing 0
Solubility: LogS -1.932 nHRing 0
Solubility: LogP 2.997 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 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 5 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 18.3511
nHD 0 BPOL 11.3989
QED 0.395
Synth 4.048
Natural Product Likeliness -0.08
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.332
MDCK 0.0000334
BBB 0.119
PPB 0.128279
VDSS 1.304
FU 0.850644
CYP1A2-inh 0.37
CYP1A2-sub 0.37
CYP2c19-inh 0.02
CYP2c19-sub 0.746
CYP2c9-inh 0.004
CYP2c9-sub 0.124
CYP2d6-inh 0.028
CYP2d6-sub 0.48
CYP3a4-inh 0.025
CYP3a4-sub 0.306
CL 6.129
T12 0.553
hERG 0.008
Ames 0.074
ROA 0.968
SkinSen 0.541
Carcinogencity 0.48
EI 0.988
Respiratory 0.968
NR-Aromatase 0.877
Antiviral No
Prediction 0.942861