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CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
Optimized 10
CC(C)[C@@H]1C[C@@H](C)NC(=O)C[C@H]2/C=C/CCSSC[C@@H](C(=O)N1)[C@@H](O)CC(=O)O2
C20H32N2O5S2
MolWeight444.18
TPSA104.73
logP1.84
QED0.32
SAscore5.99
Similarity0.65
CC(C)[C@@H]1C[C@@H](C)NC(=O)C[C@H]2/C=C/CCSSC[C@H](CC(=O)O2)C(=O)N1
C19H30N2O4S2
MolWeight414.16
TPSA84.5
logP2.07
QED0.39
SAscore5.82
Similarity0.6
CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](C)C(=O)N[C@H]2CC(=O)O[C@@H]1O
C18H28N2O5S2
MolWeight416.14
TPSA104.73
logP1.34
QED0.34
SAscore5.47
Similarity0.57
CC(C)[C@@H]1CC(=O)O[C@@H]2CC(=O)N[C@@H](C)/C=C/CCSSC[C@H]2C(=O)N1
C18H28N2O4S2
MolWeight400.15
TPSA84.5
logP2.12
QED0.4
SAscore5.22
Similarity0.54
CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](C)CC(=O)N[C@@H]2CC(=O)O1
C18H28N2O4S2
MolWeight400.15
TPSA84.5
logP2.49
QED0.4
SAscore5.36
Similarity0.54
CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@@H](O)[C@H](C)NC(=O)CC(=O)O[C@H]2CC1=O
C20H30N2O6S2
MolWeight458.15
TPSA121.8
logP1.0
QED0.23
SAscore5.44
Similarity0.53
CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@H](C)NC(=O)C[C@H]2OC(=O)CC1=O
C19H28N2O5S2
MolWeight428.14
TPSA101.57
logP1.82
QED0.28
SAscore5.26
Similarity0.53
CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@@H](O)[C@H](C)NC(=O)C[C@H]2CC1=O
C19H30N2O4S2
MolWeight414.16
TPSA95.5
logP1.45
QED0.45
SAscore5.35
Similarity0.51
CC(C)[C@H]1NC(=O)[C@@H]2CSSCC/C=C/[C@@H]2NC(=O)C[C@H](C)C(=O)NC1=O
C18H27N3O4S2
MolWeight413.14
TPSA104.37
logP1.25
QED0.34
SAscore5.04
Similarity0.51
CC(C)[C@@H]1CC(=O)[C@@H]2NC(=O)C[C@@H](C)/C=C/CCSSC[C@H]2C(=O)N1
C18H28N2O3S2
MolWeight384.15
TPSA75.27
logP2.35
QED0.54
SAscore5.2
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)473.17
???
Molecular Refractivity (MR)120.1
???
Volume446.93
???
Density1.06
???
Check Acidbase
???
nHA8
???
nHD4
???
nRot1
???
nRing2
???
MaxRing16
???
nHet11
???
fChar0
???
nRig27
???
Flexibility0.04
???
Stereo Centers5
???
TPSA133.83
???
logS-3.598
???
logP0.997
???
Medicinal Chemistry
QED0.25
???
SAscore5.84
???
SCscore4.979
???
Fsp30.7
???
NPscore2.49
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.458
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB39.846%
???
VD0.666
???
BBB Penetration---
???
Fu8.861%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL3.229
???
T1/20.47
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI---
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.596
???
IGC503.094
???
LC50FM5.34
???
LC50DM5.134
???
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 Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???