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Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)C(=O)NC3=O
Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)C(=O)NC3=O
Optimized 10
Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)C(=O)NC(=O)C3=O
C20H19N3O3
MolWeight349.14
TPSA94.19
logP2.01
QED0.56
SAscore2.71
Similarity0.88
Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCNC1CCC1)C(=O)NC3=O
C23H25N3O2
MolWeight375.19
TPSA63.13
logP3.87
QED0.53
SAscore2.64
Similarity0.74
Cc1ccc2c(c1)c1c3c(c(C)cc1c(=O)n2CCCNC1CC1=O)C(=O)NC3=O
C23H21N3O4
MolWeight403.15
TPSA97.27
logP1.68
QED0.39
SAscore3.25
Similarity0.61
Cc1ccc2c(c1)c1c3c(c(C)cc1n2CCCN)c(=O)[nH]c(=O)n3C1CC1
C22H24N4O2
MolWeight376.19
TPSA85.81
logP3.12
QED0.57
SAscore2.72
Similarity0.61
Cc1ccc2c(c1)c1c3c(c(C)cc1n2C(=O)CCNCC1CC1)C(=O)NC3=O
C23H23N3O3
MolWeight389.17
TPSA80.2
logP2.77
QED0.52
SAscore2.79
Similarity0.59
Cc1ccc2c(c1)c1c3c(c(C)cc1n2C1CCNC1=O)C(=O)NC3=O
C20H17N3O3
MolWeight347.13
TPSA80.2
logP2.11
QED0.66
SAscore3.33
Similarity0.59
Cc1cc2c3c(cc(=O)n(CCCN)c3c1)-c1cc(C)c3c(c1-2)C(=O)NC3=O
C22H19N3O3
MolWeight373.14
TPSA94.19
logP2.53
QED0.54
SAscore2.96
Similarity0.58
Cc1cc2c(CCCN)cc(=O)n3c4cc(C)c5c(c4c(c1)c23)C(=O)NC5=O
C22H19N3O3
MolWeight373.14
TPSA93.67
logP2.02
QED0.54
SAscore3.04
Similarity0.58
Cc1ccc(C)c(-n2c3ccc(C)cc3c3c4c(c(C)cc32)C(=O)NC4=O)c1
C24H20N2O2
MolWeight368.15
TPSA51.1
logP4.99
QED0.49
SAscore2.53
Similarity0.56
Cc1ccc2c(c1)c1c3cc[nH]c(=O)c3c(C)cc1n2CCCNC(=O)CN
C22H24N4O2
MolWeight376.19
TPSA92.91
logP2.43
QED0.47
SAscore2.63
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)321.38
???
Molecular Refractivity (MR)94.386
???
Volume291
???
Density1.104
???
pKa7.108
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing4
???
MaxRing16
???
nHet5
???
fChar0
???
nRig21
???
Flexibility0.143
???
Stereo Centers0
???
TPSA77.12
???
logS-4.538
???
logP2.644
???
Medicinal Chemistry
QED0.728
???
SAscore2.595
???
SCscore4.562
???
Fsp30.263
???
NPscore-0.194
???
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 Permeability1.106
???
MDCK Permeability9.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.715%
???
VD1.729
???
BBB Penetration+
???
Fu26.479%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.469
???
T1/20.921
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.083
???
IGC501.457
???
LC50FM5.321
???
LC50DM9.592
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???