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O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
Optimized 10
O=C1Cc2cc(CCN3CCN(c4nc5ccccc5s4)CC3)c(Cl)cc2N1
C21H21ClN4OS
MolWeight412.11
TPSA48.47
logP3.46
QED0.71
SAscore2.46
Similarity0.76
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC34CC4)c(Cl)cc2N1
C23H23ClN4OS
MolWeight438.13
TPSA48.47
logP4.15
QED0.66
SAscore3.49
Similarity0.76
O=C1Cc2cc(CCN3CCN(c4nsc(-c5ccccc5Cl)c4CO)CC3)c(Cl)cc2N1
C24H24Cl2N4O2S
MolWeight502.1
TPSA68.7
logP4.13
QED0.52
SAscore2.94
Similarity0.72
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2NC(=O)N1
C22H23N5O2S
MolWeight421.16
TPSA77.57
logP3.12
QED0.68
SAscore2.64
Similarity0.7
O=CCc1cc(CCN2CCN(c3nsc4ccccc34)CC2)c(Cl)cn1
C20H21ClN4OS
MolWeight400.11
TPSA49.33
logP3.35
QED0.59
SAscore2.73
Similarity0.64
O=C1Cc2cc(CCN3CCN(C4=NSC=CC=C4)CC3)c(Cl)cc2N1
C19H21ClN4OS
MolWeight388.11
TPSA47.94
logP2.69
QED0.81
SAscore3.25
Similarity0.63
O=C1Cc2cc(CCN3CCN(c4nsc5ccc(Cl)cc45)CC3=O)c(Cl)cc2N1
C21H18Cl2N4O2S
MolWeight460.05
TPSA65.54
logP3.34
QED0.64
SAscore2.91
Similarity0.62
O=C1CC=CC(CCN2CCN(c3nsc4ccccc34)CC2)=C(Cl)C=NN1
C20H22ClN5OS
MolWeight415.12
TPSA60.83
logP3.16
QED0.83
SAscore3.7
Similarity0.61
O=C1Cc2cc(CCN3CCN(C(=S)Nc4ccccn4)CC3)c(Cl)cc2N1
C20H22ClN5OS
MolWeight415.12
TPSA60.5
logP2.54
QED0.75
SAscore2.58
Similarity0.6
O=C1Cc2cc(CCN3CCN(c4ccccc4Cl)CC3)ncc2N1
C19H21ClN4O
MolWeight356.14
TPSA48.47
logP2.67
QED0.91
SAscore2.42
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)412.11
???
Molecular Refractivity (MR)115.76
???
Volume394.4
???
Density1.04
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot4
???
nRing5
???
MaxRing9
???
nHet7
???
fChar0
???
nRig27
???
Flexibility0.15
???
Stereo Centers0
???
TPSA48.47
???
logS-4.85
???
logP3.345
???
Medicinal Chemistry
QED0.71
???
SAscore2.61
???
SCscore4.176
???
Fsp30.33
???
NPscore-1.57
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.043
???
MDCK Permeability0.0
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD2.669
???
BBB Penetration+++
???
Fu10.286%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL8.816
???
T1/20.719
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.789
???
IGC502.16
???
LC50FM5.736
???
LC50DM7.112
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???