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Cc1cnc(N2CCC(F)(F)c3[nH]ncc32)cn1
Cc1cnc(N2CCC(F)(F)c3[nH]ncc32)cn1
Optimized 10
Cc1cnc(N2CCC(Cl)(Cl)c3[nH]ncc32)cn1
C11H11Cl2N5
MolWeight284.15
TPSA57.7
logP2.68
QED0.82
SAscore3.43
Similarity0.73
COCc1cnc(C(=O)N2CCC(F)(F)c3[nH]ncc32)cn1
C13H13F2N5O2
MolWeight309.28
TPSA84.0
logP1.49
QED0.93
SAscore3.29
Similarity0.51
Cc1cnc(N2CCC(F)(F)c3c(Cl)n[nH]c3C(=O)N2)cn1
C12H11ClF2N6O
MolWeight328.71
TPSA86.8
logP1.81
QED0.83
SAscore3.69
Similarity0.47
Cc1cc(F)c(N2CCC(F)(F)c3ncncc32)cn1
C13H11F3N4
MolWeight280.25
TPSA41.91
logP2.95
QED0.81
SAscore3.27
Similarity0.45
COC(C)=NCC1=CN(c2cnc(C)cn2)CCC1(F)F
C14H18F2N4O
MolWeight296.32
TPSA50.61
logP2.58
QED0.64
SAscore3.85
Similarity0.43
Cc1cnc(N2CCC(F)(F)c3[nH]ncc3C2)c(CO)c1
C14H16F2N4O
MolWeight294.31
TPSA65.04
logP2.11
QED0.89
SAscore3.22
Similarity0.43
Cc1cc(N2CCC(F)(F)c3ncc(F)cc32)nc(C)n1
C14H13F3N4
MolWeight294.28
TPSA41.91
logP3.26
QED0.81
SAscore3.08
Similarity0.42
Cc1cnc(N2CCC(F)(F)c3cnc(Cl)cc32)c(=O)[nH]1
C13H11ClF2N4O
MolWeight312.71
TPSA61.88
logP2.76
QED0.82
SAscore3.29
Similarity0.4
CCc1cnc(N2CCC(F)(F)c3snc(C)c3C2)cn1
C14H16F2N4S
MolWeight310.37
TPSA41.91
logP3.31
QED0.85
SAscore3.43
Similarity0.38
Cc1cnc([C@]2(F)CCN(C)Cc3[nH]ccc32)cn1
C14H17FN4
MolWeight260.32
TPSA44.81
logP2.16
QED0.85
SAscore3.93
Similarity0.36
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)251.24
???
Molecular Refractivity (MR)60.874
???
Volume206
???
Density1.22
???
pKa7.671
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot1
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig16
???
Flexibility0.062
???
Stereo Centers0
???
TPSA57.7
???
logS-3.042
???
logP2.142
???
Medicinal Chemistry
QED0.843
???
SAscore3.342
???
SCscore4.116
???
Fsp30.364
???
NPscore-1.336
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.385
???
MDCK Permeability3.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB67.266%
???
VD1.846
???
BBB Penetration++
???
Fu49.957%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.565
???
T1/20.948
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.145
???
IGC50-0.047
???
LC50FM3.861
???
LC50DM10.41
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???