Chemoinformaics analysis of 3-Butenyl isothiocyanate


Molecular Weight 113.185 nRot 3
Heavy Atom Molecular Weight 106.129 nRig 3
Exact Molecular Weight 113.03 nRing 0
Solubility: LogS -2.139 nHRing 0
Solubility: LogP 2.551 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 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 7 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 17.0176
nHD 0 BPOL 9.39245
QED 0.235
Synth 4.007
Natural Product Likeliness 1.439
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.401
MDCK 0.000032
BBB 0.238
PPB 0.353254
VDSS 1.699
FU 0.669826
CYP1A2-inh 0.204
CYP1A2-sub 0.345
CYP2c19-inh 0.02
CYP2c19-sub 0.524
CYP2c9-inh 0.003
CYP2c9-sub 0.101
CYP2d6-inh 0.027
CYP2d6-sub 0.74
CYP3a4-inh 0.038
CYP3a4-sub 0.264
CL 7.307
T12 0.657
hERG 0.003
Ames 0.311
ROA 0.959
SkinSen 0.937
Carcinogencity 0.733
EI 0.988
Respiratory 0.968
NR-Aromatase 0.838
Antiviral No
Prediction 0.954861