Chemoinformaics analysis of (4-AMINOPHENYL) THIOCYANATE


Molecular Weight 150.206 nRot 1
Heavy Atom Molecular Weight 144.158 nRig 20
Exact Molecular Weight 150.025 nRing 1
Solubility: LogS -3.309 nHRing 0
Solubility: LogP 2.134 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 3 APOL 20.7908
nHD 1 BPOL 8.47924
QED 0.46
Synth 5.2
Natural Product Likeliness 3.565
NR-PPAR-gamma 0.115
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.04
Pgp-sub 0
HIA 0.429
CACO-2 -4.761
MDCK 0.0000152
BBB 0.482
PPB 0.837108
VDSS 1.591
FU 0.124573
CYP1A2-inh 0.052
CYP1A2-sub 0.681
CYP2c19-inh 0.105
CYP2c19-sub 0.37
CYP2c9-inh 0.219
CYP2c9-sub 0.058
CYP2d6-inh 0.168
CYP2d6-sub 0.101
CYP3a4-inh 0.722
CYP3a4-sub 0.205
CL 13.694
T12 0.18
hERG 0.031
Ames 0.069
ROA 0.871
SkinSen 0.257
Carcinogencity 0.072
EI 0.013
Respiratory 0.928
NR-Aromatase 0.18
Antiviral No
Prediction 0.884446