Chemoinformaics analysis of ISOTHIOCYANATOMETHYLBENZENE


Molecular Weight 149.218 nRot 2
Heavy Atom Molecular Weight 142.162 nRig 7
Exact Molecular Weight 149.03 nRing 1
Solubility: LogS -6.579 nHRing 0
Solubility: LogP 7.298 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 0.262
Synth 2.924
Natural Product Likeliness 0.556
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.002
CACO-2 -4.831
MDCK 0.0000118
BBB 0.094
PPB 0.975076
VDSS 1.315
FU 0.00668644
CYP1A2-inh 0.185
CYP1A2-sub 0.202
CYP2c19-inh 0.448
CYP2c19-sub 0.094
CYP2c9-inh 0.139
CYP2c9-sub 0.903
CYP2d6-inh 0.144
CYP2d6-sub 0.04
CYP3a4-inh 0.282
CYP3a4-sub 0.046
CL 9.699
T12 0.054
hERG 0.598
Ames 0.005
ROA 0.018
SkinSen 0.973
Carcinogencity 0.072
EI 0.975
Respiratory 0.477
NR-Aromatase 0.386
Antiviral No
Prediction 0.889946