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CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12
CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12
Optimized 10
CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn2c1=O
C21H21Cl2N7O4
MolWeight505.1
TPSA130.82
logP3.15
QED0.54
SAscore3.53
Similarity0.85
CO[C@@H](C)c1c(NC(=O)NC2=CN=C(C(=O)N3CCCC3)C2)cnc2cc(Cl)nn12
C19H22ClN7O3
MolWeight431.15
TPSA113.22
logP2.53
QED0.75
SAscore3.93
Similarity0.7
CO[C@@H](C)c1c(NC(=O)Nc2cnc(C3CCCN3)c(Cl)c2)cnc2cc(Cl)nn12
C19H21Cl2N7O2
MolWeight449.11
TPSA105.47
logP4.02
QED0.54
SAscore4.01
Similarity0.67
COc1c(Cl)cc(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(C(C)C)c2)c2ncc(Cl)nc12
C23H24Cl2N6O3
MolWeight502.13
TPSA109.34
logP4.84
QED0.49
SAscore2.94
Similarity0.59
CO[C@@H](C)c1cc(Cl)ncc1NC(=O)Nc1cnc(C(=O)N2CCCC2)s1
C17H20ClN5O3S
MolWeight409.1
TPSA96.45
logP3.41
QED0.73
SAscore3.42
Similarity0.54
CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)[nH]2)cnc(=O)n1Cl
C16H20ClN7O4
MolWeight409.13
TPSA134.24
logP0.88
QED0.69
SAscore3.82
Similarity0.53
CO[C@@H](C)c1c(Cl)cncc1NC(=O)Nc1cnc(N2CCCC2)c(Cl)c1
C18H21Cl2N5O2
MolWeight409.11
TPSA79.38
logP4.26
QED0.74
SAscore3.12
Similarity0.52
CO[C@@H]1C=C(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2Cl)C=Nc2cc(Cl)nn2C1
C20H20Cl3N7O3
MolWeight511.07
TPSA113.74
logP3.86
QED0.64
SAscore4.1
Similarity0.51
CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)o2)cnc(Cl)c1C
C18H22ClN5O4
MolWeight407.14
TPSA109.59
logP3.12
QED0.73
SAscore3.57
Similarity0.5
CO[C@@H](C)c1c(NC(=O)Nc2cnc(-c3nn[nH]n3)c(Cl)c2)cnc2cc(Cl)cn12
C17H15Cl2N9O2
MolWeight447.07
TPSA135.01
logP3.16
QED0.42
SAscore3.64
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)478.34
???
Molecular Refractivity (MR)120.447
???
Volume389
???
Density1.23
???
pKa5.324
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot5
???
nRing4
???
MaxRing9
???
nHet12
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers1
???
TPSA113.75
???
logS-4.765
???
logP4.019
???
Medicinal Chemistry
QED0.573
???
SAscore3.474
???
SCscore4.117
???
Fsp30.35
???
NPscore-1.785
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.951
???
MDCK Permeability-2.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.024%
???
VD0.727
???
BBB Penetration-
???
Fu1.817%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.472
???
T1/20.953
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.329
???
IGC501.951
???
LC50FM6.123
???
LC50DM7.411
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???