Chemoinformaics analysis of 4-Pentenyl isothiocyanate


Molecular Weight 127.212 nRot 4
Heavy Atom Molecular Weight 118.14 nRig 21
Exact Molecular Weight 127.046 nRing 0
Solubility: LogS -5.148 nHRing 0
Solubility: LogP 4.151 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 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 6 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 20.0211
nHD 0 BPOL 11.3989
QED 0.722
Synth 4.079
Natural Product Likeliness 2.596
NR-PPAR-gamma 0.226
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.691
MDCK 0.0000203
BBB 0.913
PPB 0.952408
VDSS 1.352
FU 0.0289667
CYP1A2-inh 0.099
CYP1A2-sub 0.708
CYP2c19-inh 0.099
CYP2c19-sub 0.913
CYP2c9-inh 0.278
CYP2c9-sub 0.378
CYP2d6-inh 0.014
CYP2d6-sub 0.886
CYP3a4-inh 0.159
CYP3a4-sub 0.335
CL 21.747
T12 0.116
hERG 0.008
Ames 0.016
ROA 0.196
SkinSen 0.058
Carcinogencity 0.239
EI 0.013
Respiratory 0.801
NR-Aromatase 0.042
Antiviral No
Prediction 0.943861