Chemoinformaics analysis of 4-ISOTHIOCYANATOBUTANE-1-THIOL


Molecular Weight 147.268 nRot 4
Heavy Atom Molecular Weight 138.196 nRig 24
Exact Molecular Weight 147.018 nRing 0
Solubility: LogS -3.934 nHRing 0
Solubility: LogP 2.049 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 3 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 5 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 3 APOL 21.2511
nHD 1 BPOL 13.8589
QED 0.334
Synth 5.347
Natural Product Likeliness 3.117
NR-PPAR-gamma 0.117
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.661
Pgp-sub 0.065
HIA 0.337
CACO-2 -5.059
MDCK 0.0000226
BBB 0.974
PPB 0.691451
VDSS 0.538
FU 0.189626
CYP1A2-inh 0.001
CYP1A2-sub 0.193
CYP2c19-inh 0.018
CYP2c19-sub 0.868
CYP2c9-inh 0.027
CYP2c9-sub 0.202
CYP2d6-inh 0.004
CYP2d6-sub 0.089
CYP3a4-inh 0.715
CYP3a4-sub 0.451
CL 4.028
T12 0.214
hERG 0.003
Ames 0.028
ROA 0.907
SkinSen 0.02
Carcinogencity 0.853
EI 0.006
Respiratory 0.954
NR-Aromatase 0.885
Antiviral No
Prediction 0.967677