Chemoinformaics analysis of Cas-Talagin


Molecular Weight 934.633 nRot 0
Heavy Atom Molecular Weight 908.425 nRig 59
Exact Molecular Weight 934.071 nRing 10
Solubility: LogS -4.103 nHRing 5
Solubility: LogP 1.617 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 106.659
nHD 16 BPOL 39.1034
QED 0.059
Synth 7.068
Natural Product Likeliness 0.993
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.297
Pgp-sub 0
HIA 1
CACO-2 -7.207
MDCK 0.00000317
BBB 0
PPB 0.870496
VDSS 0.31
FU 0.611474
CYP1A2-inh 0.011
CYP1A2-sub 0.003
CYP2c19-inh 0.003
CYP2c19-sub 0.019
CYP2c9-inh 0.168
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.002
CYP3a4-sub 0.002
CL 6.305
T12 0.913
hERG 0.01
Ames 0.058
ROA 0
SkinSen 0.934
Carcinogencity 0.002
EI 0.917
Respiratory 0
NR-Aromatase 0.044
Antiviral Yes
Prediction 0.661083