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CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
Optimized 10
CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)N1C=NCC1=O
C22H24N4OS
MolWeight392.17
TPSA57.59
logP4.87
QED0.59
SAscore3.34
Similarity0.7
CCC(CC)C(c1ccc(Nc2nc(-c3ccccc3CO)ns2)cc1)n1cncn1
C23H26N6OS
MolWeight434.19
TPSA88.75
logP4.9
QED0.38
SAscore3.31
Similarity0.69
CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)N1CCNC1
C22H28N4S
MolWeight380.2
TPSA40.19
logP4.86
QED0.58
SAscore3.08
Similarity0.68
CCC(CC)C(Nc1ncncn1)c1ccc(Nc2nc3ccccc3s2)cc1
C22H24N6S
MolWeight404.18
TPSA75.62
logP5.49
QED0.39
SAscore3.1
Similarity0.67
CCC(CC)C(c1ccc(Nc2nc3ccccc3n2-c2nc(=O)ss2)cc1)n1cncn1
C23H23N7OS2
MolWeight477.14
TPSA90.52
logP4.87
QED0.31
SAscore3.72
Similarity0.65
CCC(CC)C(c1ccc(Nc2ncccc2Cl)cc1)n1cncn1
C19H22ClN5
MolWeight355.16
TPSA55.63
logP4.76
QED0.64
SAscore3.03
Similarity0.64
CCC(CC)C(c1ccc(NC(=O)n2cnc3ccccc3c2=O)cc1)n1cncn1
C23H24N6O2
MolWeight416.2
TPSA94.7
logP3.99
QED0.51
SAscore3.18
Similarity0.63
CCC(CC)C(Nc1nc2ccccc2s1)n1cncn1
C15H19N5S
MolWeight301.14
TPSA55.63
logP3.75
QED0.75
SAscore3.26
Similarity0.63
CCC(CC)C(c1ccc(NC=Nc2ccccc2[SH](=O)=O)cc1)n1cncn1
C21H25N5O2S
MolWeight411.17
TPSA89.24
logP3.91
QED0.32
SAscore3.85
Similarity0.6
CCC(CC)C(c1ccc(NC2=Nc3ccccc3S(=O)(=O)N2CCCl)cc1)n1cncn1
C23H27ClN6O2S
MolWeight486.16
TPSA92.48
logP4.57
QED0.47
SAscore3.67
Similarity0.6
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)377.52
???
Molecular Refractivity (MR)111.578
???
Volume343
???
Density1.101
???
pKa5.949
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot7
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.333
???
Stereo Centers1
???
TPSA55.63
???
logS-5.712
???
logP5.657
???
Medicinal Chemistry
QED0.452
???
SAscore2.974
???
SCscore4.979
???
Fsp30.286
???
NPscore-1.76
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.887
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD3.081
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL1.09
???
T1/20.622
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.093
???
IGC502.211
???
LC50FM6.537
???
LC50DM8.493
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR+++
???
NR-Aromatase-
???
NR-ER--
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE+++
???
SR-ATAD5---
???
SR-HSE--
???
SR-MMP+
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???