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CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
Optimized 10
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21
C18H23N5O3
MolWeight357.18
TPSA106.98
logP0.54
QED0.62
SAscore4.32
Similarity1.0
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1CCCC21
C20H27N5O3
MolWeight385.21
TPSA106.98
logP1.36
QED0.61
SAscore4.28
Similarity0.83
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1CC[C@@H]2C1
C20H27N5O3
MolWeight385.21
TPSA106.98
logP1.43
QED0.61
SAscore4.99
Similarity0.76
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]1CC2
C20H27N5O3
MolWeight385.21
TPSA106.98
logP0.89
QED0.61
SAscore4.25
Similarity0.74
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H](C1CC1)C2
C20H27N5O3
MolWeight385.21
TPSA106.98
logP1.07
QED0.59
SAscore4.08
Similarity0.73
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C2
C15H19N5O3
MolWeight317.15
TPSA106.98
logP0.21
QED0.52
SAscore3.89
Similarity0.73
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]2C1(C)C1CC1
C23H31N5O3
MolWeight425.24
TPSA106.98
logP2.03
QED0.56
SAscore5.36
Similarity0.71
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[CH]C2
C17H22N5O3
MolWeight344.17
TPSA106.98
logP0.48
QED0.61
SAscore4.18
Similarity0.7
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CCC2
C17H23N5O3
MolWeight345.18
TPSA106.98
logP0.74
QED0.62
SAscore3.63
Similarity0.7
CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]1C=CC=C2
C22H27N5O3
MolWeight409.21
TPSA106.98
logP1.46
QED0.59
SAscore5.04
Similarity0.7
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)357.41
???
Molecular Refractivity (MR)92.666
???
Volume326
???
Density1.096
???
pKa6.48
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot4
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig18
???
Flexibility0.222
???
Stereo Centers3
???
TPSA106.98
???
logS-1.977
???
logP0.697
???
Medicinal Chemistry
QED0.619
???
SAscore4.318
???
SCscore4.089
???
Fsp30.556
???
NPscore-0.501
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.665
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB32.599%
???
VD1.079
???
BBB Penetration---
???
Fu45.612%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.62
???
T1/20.809
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.131
???
IGC501.022
???
LC50FM5.548
???
LC50DM8.352
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???