Chemoinformaics analysis of Hexyl isothiocyanate


Molecular Weight 143.255 nRot 5
Heavy Atom Molecular Weight 130.151 nRig 6
Exact Molecular Weight 143.077 nRing 0
Solubility: LogS -2.599 nHRing 0
Solubility: LogP 2.728 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 24.3583
nHD 0 BPOL 15.4117
QED 0.537
Synth 2.819
Natural Product Likeliness 0.826
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.429
MDCK 0.0000185
BBB 0.993
PPB 0.876521
VDSS 1.721
FU 0.185916
CYP1A2-inh 0.631
CYP1A2-sub 0.883
CYP2c19-inh 0.084
CYP2c19-sub 0.611
CYP2c9-inh 0.029
CYP2c9-sub 0.443
CYP2d6-inh 0.205
CYP2d6-sub 0.893
CYP3a4-inh 0.024
CYP3a4-sub 0.21
CL 7.338
T12 0.596
hERG 0.025
Ames 0.012
ROA 0.669
SkinSen 0.742
Carcinogencity 0.754
EI 0.978
Respiratory 0.977
NR-Aromatase 0.02
Antiviral No
Prediction 0.950067