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CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
Optimized 10
Cc1cnc(-c2ccc(N)cc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O
C19H21F3N4O3
MolWeight410.16
TPSA107.08
logP1.23
QED0.71
SAscore3.04
Similarity0.78
CC(C)[C@H](NC(=O)CN1CC(NS(C)(=O)=O)=CN=C1c1ccc(N)cc1)C(=O)C(F)(F)F
C19H24F3N5O4S
MolWeight475.15
TPSA133.96
logP1.11
QED0.48
SAscore3.65
Similarity0.67
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(C2CC2)c1=O)C(F)(F)Cl
C20H23ClF2N4O2
MolWeight424.15
TPSA90.01
logP2.5
QED0.53
SAscore3.37
Similarity0.54
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(C(N)=O)c1=O)c1ccc(Cl)cn1
C22H23ClN6O3
MolWeight454.15
TPSA145.99
logP1.32
QED0.47
SAscore3.11
Similarity0.47
Cc1ccc(-c2ccc(N)cc2)n1CC(=O)N[C@@H](C(C)C)C(F)(F)F
C18H22F3N3O
MolWeight353.17
TPSA60.05
logP3.25
QED0.8
SAscore3.1
Similarity0.47
CC(C)[C@@H](NC(=O)Cn1nc(-c2ccc(N)cc2)cc(O)c1=O)C(=O)NC(=O)O
C18H21N5O6
MolWeight403.15
TPSA176.64
logP0.23
QED0.42
SAscore3.08
Similarity0.46
CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(N(C)C)c1=O)c1ncc(Cl)s1
C21H25ClN6O2S
MolWeight460.14
TPSA106.14
logP2.37
QED0.52
SAscore3.41
Similarity0.46
CC(C)[C@H](NC(=O)Cn1c(C(=O)N(C)C)ncc(N)c1=O)C(F)(F)F
C14H20F3N5O3
MolWeight363.15
TPSA110.32
logP0.05
QED0.78
SAscore3.53
Similarity0.39
CC(C)[C@H](NC(=O)Cn1cc(-c2ccc(N)cc2)c(Br)nc1=O)C1CC1
C19H23BrN4O2
MolWeight418.1
TPSA90.01
logP2.47
QED0.56
SAscore3.32
Similarity0.37
CC(C)[C@H](NC(=O)CNC(=NC=C=O)c1ccc(N)cc1)C(F)(F)F
C16H19F3N4O2
MolWeight356.15
TPSA96.58
logP1.06
QED0.31
SAscore3.77
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)489.48
???
Molecular Refractivity (MR)114.643
???
Volume397
???
Density1.233
???
pKa5.176
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot8
???
nRing2
???
MaxRing6
???
nHet14
???
fChar0
???
nRig17
???
Flexibility0.471
???
Stereo Centers1
???
TPSA153.25
???
logS-4.048
???
logP1.136
???
Medicinal Chemistry
QED0.47
???
SAscore3.196
???
SCscore4.978
???
Fsp30.368
???
NPscore-1.179
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.521
???
MDCK Permeability-3.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB70.571%
???
VD1.115
???
BBB Penetration---
???
Fu17.606%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL1.179
???
T1/20.05
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.568
???
IGC501.834
???
LC50FM5.292
???
LC50DM6.378
???
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 Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???