Chemoinformaics analysis of UMZBFWHMYGDVSO-QKRMMFOFSA-


Molecular Weight 590.669 nRot 5
Heavy Atom Molecular Weight 552.365 nRig 35
Exact Molecular Weight 590.252 nRing 6
Solubility: LogS -4.501 nHRing 2
Solubility: LogP 4.018 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 89.3361
nHD 1 BPOL 48.5379
QED 0.384
Synth 5.848
Natural Product Likeliness 1.933
NR-PPAR-gamma 0.105
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.002
HIA 0.016
CACO-2 -5.096
MDCK 0.0000414
BBB 0.154
PPB 0.970563
VDSS 3.077
FU 0.0422775
CYP1A2-inh 0.023
CYP1A2-sub 0.161
CYP2c19-inh 0.404
CYP2c19-sub 0.089
CYP2c9-inh 0.606
CYP2c9-sub 0.078
CYP2d6-inh 0.016
CYP2d6-sub 0.147
CYP3a4-inh 0.594
CYP3a4-sub 0.58
CL 12.405
T12 0.025
hERG 0.087
Ames 0.03
ROA 0.976
SkinSen 0.042
Carcinogencity 0.071
EI 0.005
Respiratory 0.944
NR-Aromatase 0.575
Antiviral Yes
Prediction 0.917025