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Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
Optimized 10
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC(=O)N5)n2)cn1
C21H19N5OS
MolWeight389.13
TPSA78.94
logP3.58
QED0.44
SAscore3.56
Similarity0.81
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCNC5=O)n2)cn1
C19H14N4OS
MolWeight346.09
TPSA66.91
logP3.46
QED0.55
SAscore2.92
Similarity0.8
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC(=O)c3cn(C)nc3-5)n2)cn1
C25H22N6OS
MolWeight454.16
TPSA84.73
logP3.79
QED0.38
SAscore4.09
Similarity0.78
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC(=O)NC5)n2)cn1
C22H21N5OS
MolWeight403.15
TPSA78.94
logP3.18
QED0.44
SAscore4.01
Similarity0.78
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC(=O)[C@@H](C)NC5=O)n2)cn1
C21H16N4O2S
MolWeight388.1
TPSA83.98
logP3.33
QED0.52
SAscore3.3
Similarity0.78
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](N(C)C)C5=O)n2)cn1
C22H20N4OS
MolWeight388.14
TPSA58.12
logP3.46
QED0.55
SAscore3.47
Similarity0.76
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5)n2)cn1
C21H20N4S
MolWeight360.14
TPSA49.84
logP4.2
QED0.52
SAscore3.43
Similarity0.75
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@H]5C)n2)cn1
C20H17N3S
MolWeight331.11
TPSA37.81
logP4.54
QED0.51
SAscore3.32
Similarity0.74
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC(=O)NC[C@H]5C)n2)cn1
C21H18N4OS
MolWeight374.12
TPSA66.91
logP4.06
QED0.49
SAscore3.46
Similarity0.73
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(=O)[nH]1
C21H18N4O2S
MolWeight390.12
TPSA86.88
logP2.82
QED0.46
SAscore3.56
Similarity0.7
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)374.12
???
Molecular Refractivity (MR)110.51
???
Volume373.91
???
Density1.0
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot1
???
nRing5
???
MaxRing18
???
nHet6
???
fChar0
???
nRig28
???
Flexibility0.04
???
Stereo Centers1
???
TPSA66.91
???
logS-5.601
???
logP3.556
???
Medicinal Chemistry
QED0.52
???
SAscore3.35
???
SCscore4.703
???
Fsp30.19
???
NPscore-0.72
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.534
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.001%
???
VD3.07
???
BBB Penetration---
???
Fu7.513%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL8.02
???
T1/20.973
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.285
???
IGC501.99
???
LC50FM6.454
???
LC50DM5.783
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???