Chemoinformaics analysis of Phenethyl Isothiocyanate


Molecular Weight 163.245 nRot 3
Heavy Atom Molecular Weight 154.173 nRig 8
Exact Molecular Weight 163.046 nRing 1
Solubility: LogS -3.162 nHRing 0
Solubility: LogP 3.27 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
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 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 25.0311
nHD 0 BPOL 11.3989
QED 0.492
Synth 2.289
Natural Product Likeliness 0.169
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.373
MDCK 0.0000393
BBB 0.362
PPB 0.280527
VDSS 4.694
FU 0.552209
CYP1A2-inh 0.502
CYP1A2-sub 0.463
CYP2c19-inh 0.029
CYP2c19-sub 0.359
CYP2c9-inh 0.009
CYP2c9-sub 0.055
CYP2d6-inh 0.301
CYP2d6-sub 0.603
CYP3a4-inh 0.09
CYP3a4-sub 0.377
CL 7.451
T12 0.628
hERG 0.009
Ames 0.281
ROA 0.582
SkinSen 0.93
Carcinogencity 0.14
EI 0.979
Respiratory 0.947
NR-Aromatase 0.859
Antiviral No
Prediction 0.898723