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C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
Optimized 10
C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1C
C20H24N3O6PS
MolWeight465.11
TPSA129.92
logP2.44
QED0.4
SAscore3.35
Similarity0.87
C/C(=C(\CCOP(=O)(O)O)Sc1ccccc1)N(C=O)Cc1cnc(C)nc1N
C18H23N4O5PS
MolWeight438.11
TPSA138.87
logP1.4
QED0.29
SAscore3.36
Similarity0.79
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1ccc(C)o1
C19H22NO7PS
MolWeight439.09
TPSA117.28
logP3.43
QED0.42
SAscore3.23
Similarity0.68
C/C(=C(\CCOc1ccccc1)SP(=O)(O)O)N(C=O)Cc1cnc(C)nc1C
C19H24N3O5PS
MolWeight437.12
TPSA112.85
logP2.67
QED0.43
SAscore3.28
Similarity0.6
C/C(=C(\CCOP(=O)(O)O)Sc1ccccc1)c1cnc(C)nc1N
C16H20N3O4PS
MolWeight381.09
TPSA118.56
logP2.27
QED0.49
SAscore3.11
Similarity0.57
CC(=C(CCOP(=O)(O)O)Sc1ccccc1)N(C=O)Cc1cnc(C)s1
C17H21N2O5PS2
MolWeight428.06
TPSA99.96
logP3.12
QED0.34
SAscore3.35
Similarity0.57
C/C(=C(\CCOP(=O)(O)O)Sc1ccccc1)N(C=O)Cc1ccc(C)nc1
C19H23N2O5PS
MolWeight422.11
TPSA99.96
logP2.56
QED0.34
SAscore3.13
Similarity0.55
C/C(=C(\CCOP(=O)(O)O)Sc1ccccc1)N(C=O)Cc1cnc[nH]1
C16H20N3O5PS
MolWeight397.09
TPSA115.75
logP0.81
QED0.32
SAscore3.35
Similarity0.52
C/C(=C(\CCOP(=O)(O)O)SC(=O)O)N(C=O)Cc1cnc(C)o1
C12H17N2O8PS
MolWeight380.04
TPSA150.4
logP0.37
QED0.43
SAscore3.86
Similarity0.49
C/C(=C(\CCOP(=O)(O)O)Sc1ccccc1)N(C)CC(=O)N=O
C14H19N2O6PS
MolWeight374.07
TPSA116.5
logP1.11
QED0.38
SAscore3.39
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)466.46
???
Molecular Refractivity (MR)116.465
???
Volume396
???
Density1.178
???
pKa4.187
???
Check Acidacid
???
nHA8
???
nHD3
???
nRot10
???
nRing2
???
MaxRing6
???
nHet12
???
fChar0
???
nRig16
???
Flexibility0.625
???
Stereo Centers0
???
TPSA155.94
???
logS-4.172
???
logP2.63
???
Medicinal Chemistry
QED0.351
???
SAscore3.373
???
SCscore4.091
???
Fsp30.263
???
NPscore0.215
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.118
???
MDCK Permeability1.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.756%
???
VD0.623
???
BBB Penetration+++
???
Fu41.734%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL0.657
???
T1/20.956
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.615
???
IGC502.441
???
LC50FM5.383
???
LC50DM6.397
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???