Chemoinformaics analysis of isobutyl isothiocyanate


Molecular Weight 115.201 nRot 2
Heavy Atom Molecular Weight 106.129 nRig 2
Exact Molecular Weight 115.046 nRing 0
Solubility: LogS -2.151 nHRing 0
Solubility: LogP 2.891 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 0.394
Synth 3.613
Natural Product Likeliness 0.461
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.373
MDCK 0.0000357
BBB 0.289
PPB 0.146846
VDSS 1.674
FU 0.813193
CYP1A2-inh 0.497
CYP1A2-sub 0.22
CYP2c19-inh 0.024
CYP2c19-sub 0.844
CYP2c9-inh 0.009
CYP2c9-sub 0.089
CYP2d6-inh 0.031
CYP2d6-sub 0.204
CYP3a4-inh 0.026
CYP3a4-sub 0.255
CL 7.464
T12 0.549
hERG 0.002
Ames 0.62
ROA 0.806
SkinSen 0.86
Carcinogencity 0.48
EI 0.993
Respiratory 0.975
NR-Aromatase 0.888
Antiviral No
Prediction 0.942861