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CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
Optimized 10
CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc2c1=O
C19H21BrN6O3S
MolWeight492.06
TPSA117.18
logP2.56
QED0.38
SAscore2.95
Similarity0.83
CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c1=CC=2N
C18H21BrN4O2S
MolWeight436.06
TPSA74.33
logP2.06
QED0.64
SAscore3.32
Similarity0.71
CC(C)NCCCn1c(Sc2cc3c(cc2Br)CCC3)nc2c(N)ncnc21
C20H25BrN6S
MolWeight460.1
TPSA81.65
logP3.54
QED0.51
SAscore2.84
Similarity0.7
CC(C)NCCCn1c(N)cnc1Sc1cc2c(cc1Br)OCO2
C16H21BrN4O2S
MolWeight412.06
TPSA74.33
logP3.29
QED0.68
SAscore2.91
Similarity0.7
CC(C)NCCCN1Cc2ncnc(N)c2N=C1Sc1cc2c(cc1Br)OCO2
C19H23BrN6O2S
MolWeight478.08
TPSA97.89
logP3.34
QED0.61
SAscore3.34
Similarity0.68
CC(C)NCCCN1C(Sc2cc3c(cc2Br)OCO3)=Nc2c(N)ncnc2S1(=O)=O
C18H21BrN6O4S2
MolWeight528.02
TPSA132.03
logP2.88
QED0.43
SAscore3.57
Similarity0.65
CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2ncnn21
C16H19BrN6O2S
MolWeight438.05
TPSA78.5
logP2.89
QED0.57
SAscore3.35
Similarity0.65
CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2nccn21
C17H20BrN5O2S
MolWeight437.05
TPSA65.61
logP3.42
QED0.57
SAscore3.27
Similarity0.61
CC(C)NCCCN1CN=C1Sc1cc2c(cc1Br)OCO2
C15H20BrN3O2S
MolWeight385.05
TPSA46.09
logP3.39
QED0.76
SAscore3.11
Similarity0.57
CC(C)NCCCN1C=NC=CN=C1Sc1cc2c(cc1Br)OCO2
C17H21BrN4O2S
MolWeight424.06
TPSA58.45
logP3.6
QED0.7
SAscore3.48
Similarity0.55
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)465.38
???
Molecular Refractivity (MR)111.879
???
Volume359
???
Density1.296
???
pKa4.967
???
Check Acidbase
???
nHA9
???
nHD2
???
nRot7
???
nRing4
???
MaxRing9
???
nHet10
???
fChar0
???
nRig20
???
Flexibility0.35
???
Stereo Centers0
???
TPSA100.11
???
logS-5.795
???
logP3.439
???
Medicinal Chemistry
QED0.512
???
SAscore2.832
???
SCscore4.628
???
Fsp30.389
???
NPscore-0.951
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.646
???
MDCK Permeability-7.8e-06
???
Pgp-inhibitor+
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.172%
???
VD3.668
???
BBB Penetration---
???
Fu24.596%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL1.196
???
T1/20.599
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.73
???
IGC502.234
???
LC50FM5.546
???
LC50DM6.982
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???