Chemoinformaics analysis of Cyclopentyl isothiocyanate


Molecular Weight 127.212 nRot 1
Heavy Atom Molecular Weight 118.14 nRig 7
Exact Molecular Weight 127.046 nRing 1
Solubility: LogS -2.392 nHRing 0
Solubility: LogP 3.31 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 20.0211
nHD 0 BPOL 11.3989
QED 0.388
Synth 3.186
Natural Product Likeliness 0.602
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.413
MDCK 0.0000279
BBB 0.392
PPB 0.177413
VDSS 1.185
FU 0.752586
CYP1A2-inh 0.461
CYP1A2-sub 0.536
CYP2c19-inh 0.024
CYP2c19-sub 0.31
CYP2c9-inh 0.004
CYP2c9-sub 0.101
CYP2d6-inh 0.307
CYP2d6-sub 0.393
CYP3a4-inh 0.054
CYP3a4-sub 0.241
CL 4.978
T12 0.343
hERG 0.014
Ames 0.355
ROA 0.978
SkinSen 0.929
Carcinogencity 0.771
EI 0.988
Respiratory 0.981
NR-Aromatase 0.871
Antiviral No
Prediction 0.943761