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C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
Optimized 10
CC(C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
C19H20ClN3O3
MolWeight373.12
TPSA66.65
logP3.2
QED0.82
SAscore3.32
Similarity1.0
C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2CC1=O
C20H22ClN3O3
MolWeight387.13
TPSA66.65
logP3.22
QED0.81
SAscore3.43
Similarity0.79
C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2OC(=O)C1=O
C20H20ClN3O5
MolWeight417.11
TPSA92.95
logP2.61
QED0.43
SAscore3.51
Similarity0.79
C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C(=O)N(C2CC2)C1=O
C23H25ClN4O4
MolWeight456.16
TPSA86.96
logP3.8
QED0.68
SAscore3.49
Similarity0.78
C[C@@H](C1CC1)N1COC(=O)c2c(Cl)cc(-c3cc(C(=O)N(C)C)no3)cc2C1
C20H22ClN3O4
MolWeight403.13
TPSA75.88
logP3.25
QED0.73
SAscore3.51
Similarity0.76
C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C(=O)N(C2CC2=O)C1=O
C23H23ClN4O5
MolWeight470.14
TPSA104.03
logP3.01
QED0.66
SAscore3.91
Similarity0.76
C[C@@H](C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C(=O)N1C1CC1=O
C22H23ClN4O4
MolWeight442.14
TPSA86.96
logP2.85
QED0.71
SAscore4.03
Similarity0.74
C[C@@H](C(N)=O)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)cc(Cl)c2C1=O
C17H17ClN4O4
MolWeight376.09
TPSA109.74
logP1.13
QED0.87
SAscore3.26
Similarity0.74
CC(=O)C1C(=O)c2c(Cl)cc(-c3cc(C(=O)N(C)C)no3)cc2CN1[C@@H](C)C1CC1
C22H24ClN3O4
MolWeight429.15
TPSA83.72
logP3.6
QED0.68
SAscore3.85
Similarity0.73
CC(C1CC1)N1Cc2cc(-c3cc(C(=O)N(C)C)no3)ccc2C(=O)C1=O
C20H21N3O4
MolWeight367.15
TPSA83.72
logP2.37
QED0.77
SAscore3.21
Similarity0.71
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)373.84
???
Molecular Refractivity (MR)97.026
???
Volume327
???
Density1.143
???
pKa7.163
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing4
???
MaxRing9
???
nHet7
???
fChar0
???
nRig20
???
Flexibility0.2
???
Stereo Centers1
???
TPSA66.65
???
logS-4.658
???
logP3.451
???
Medicinal Chemistry
QED0.823
???
SAscore3.323
???
SCscore4.631
???
Fsp30.421
???
NPscore-1.206
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.335
???
MDCK Permeability7.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.006%
???
VD1.951
???
BBB Penetration+++
???
Fu50.132%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.038
???
T1/20.392
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.989
???
IGC501.732
???
LC50FM6.022
???
LC50DM8.469
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???