Chemoinformaics analysis of CROTONYL-ISOTHIOCYANATE


Molecular Weight 127.168 nRot 1
Heavy Atom Molecular Weight 122.128 nRig 4
Exact Molecular Weight 127.009 nRing 0
Solubility: LogS -1.001 nHRing 0
Solubility: LogP 1.848 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 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 1 No. of Arom Bond 0
nHA 2 APOL 16.486
nHD 0 BPOL 8.25403
QED 0.301
Synth 3.943
Natural Product Likeliness 0.227
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -4.444
MDCK 0.0000367
BBB 0.917
PPB 0.178261
VDSS 0.879
FU 0.750844
CYP1A2-inh 0.537
CYP1A2-sub 0.305
CYP2c19-inh 0.027
CYP2c19-sub 0.786
CYP2c9-inh 0.007
CYP2c9-sub 0.449
CYP2d6-inh 0.003
CYP2d6-sub 0.512
CYP3a4-inh 0.01
CYP3a4-sub 0.211
CL 5.176
T12 0.837
hERG 0.004
Ames 0.912
ROA 0.955
SkinSen 0.912
Carcinogencity 0.909
EI 0.994
Respiratory 0.933
NR-Aromatase 0.859
Antiviral No
Prediction 0.950605