Chemoinformaics analysis of Phenyl isothiocyanate


Molecular Weight 135.191 nRot 1
Heavy Atom Molecular Weight 130.151 nRig 8
Exact Molecular Weight 135.014 nRing 1
Solubility: LogS -2.026 nHRing 0
Solubility: LogP 3.446 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 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 7 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 19.024
nHD 0 BPOL 7.38603
QED 0.425
Synth 2.305
Natural Product Likeliness -0.906
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.299
MDCK 0.0000388
BBB 0.383
PPB 0.444658
VDSS 2.043
FU 0.366863
CYP1A2-inh 0.896
CYP1A2-sub 0.516
CYP2c19-inh 0.028
CYP2c19-sub 0.543
CYP2c9-inh 0.011
CYP2c9-sub 0.063
CYP2d6-inh 0.013
CYP2d6-sub 0.255
CYP3a4-inh 0.035
CYP3a4-sub 0.272
CL 5.497
T12 0.737
hERG 0.002
Ames 0.096
ROA 0.479
SkinSen 0.884
Carcinogencity 0.419
EI 0.996
Respiratory 0.935
NR-Aromatase 0.915
Antiviral No
Prediction 0.832446