Chemoinformaics analysis of Methyl thiocyanate


Molecular Weight 73.12 nRot 0
Heavy Atom Molecular Weight 70.096 nRig 1
Exact Molecular Weight 72.9986 nRing 0
Solubility: LogS -1.267 nHRing 0
Solubility: LogP 0.521 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 7 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 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 9.34038
nHD 0 BPOL 6.03962
QED 0.396
Synth 3.735
Natural Product Likeliness -0.88
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.617
MDCK 0.0000223
BBB 0.996
PPB 0.330274
VDSS 1.038
FU 0.717259
CYP1A2-inh 0.748
CYP1A2-sub 0.906
CYP2c19-inh 0.041
CYP2c19-sub 0.065
CYP2c9-inh 0.008
CYP2c9-sub 0.161
CYP2d6-inh 0.004
CYP2d6-sub 0.142
CYP3a4-inh 0.006
CYP3a4-sub 0.269
CL 7.902
T12 0.906
hERG 0.005
Ames 0.02
ROA 0.982
SkinSen 0.929
Carcinogencity 0.452
EI 0.995
Respiratory 0.983
NR-Aromatase 0.029
Antiviral No
Prediction 0.914667