Chemoinformaics analysis of Benzyl isothiocyanate


Molecular Weight 149.218 nRot 2
Heavy Atom Molecular Weight 142.162 nRig 8
Exact Molecular Weight 149.03 nRing 1
Solubility: LogS -2.904 nHRing 0
Solubility: LogP 3.163 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
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 8 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 22.0276
nHD 0 BPOL 9.39245
QED 0.464
Synth 2.322
Natural Product Likeliness -0.002
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.336
MDCK 0.0000397
BBB 0.245
PPB 0.257288
VDSS 4.429
FU 0.633789
CYP1A2-inh 0.658
CYP1A2-sub 0.309
CYP2c19-inh 0.064
CYP2c19-sub 0.303
CYP2c9-inh 0.011
CYP2c9-sub 0.057
CYP2d6-inh 0.249
CYP2d6-sub 0.378
CYP3a4-inh 0.075
CYP3a4-sub 0.28
CL 7.139
T12 0.585
hERG 0.003
Ames 0.256
ROA 0.704
SkinSen 0.917
Carcinogencity 0.101
EI 0.989
Respiratory 0.945
NR-Aromatase 0.86
Antiviral No
Prediction 0.889946