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Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
Optimized 10
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCc2ccc(Cl)cc2)c1
C20H28ClN5
MolWeight373.2
TPSA75.0
logP2.03
QED0.53
SAscore3.38
Similarity1.0
Cc1cc(N)nc(CN[C@H]2CNC[C@H]2CCNCc2ccc(Cl)cc2)c1
C20H28ClN5
MolWeight373.2
TPSA75.0
logP2.03
QED0.53
SAscore3.37
Similarity0.81
Cc1cc(N)cc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
C21H29ClN4
MolWeight372.21
TPSA62.11
logP2.36
QED0.42
SAscore3.25
Similarity0.76
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCC=CCc2ccc(Cl)cc2)c1
C21H27ClN4
MolWeight370.19
TPSA62.97
logP3.03
QED0.66
SAscore3.65
Similarity0.72
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCc2ccco2)c1
C18H27N5O
MolWeight329.22
TPSA88.14
logP0.68
QED0.54
SAscore3.58
Similarity0.69
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccs2)c1
C18H27N5S
MolWeight345.2
TPSA75.0
logP1.29
QED0.55
SAscore3.59
Similarity0.69
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCC2=CC=CC2)c1
C19H29N5
MolWeight327.24
TPSA75.0
logP1.24
QED0.54
SAscore3.99
Similarity0.67
Cc1cc(N)nc(C[C@H]2CNCCN2CCNCc2ccc(Cl)cc2)c1
C20H28ClN5
MolWeight373.2
TPSA66.21
logP2.43
QED0.65
SAscore3.03
Similarity0.65
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2CN2CCCC2)c1
C25H37ClN6
MolWeight456.28
TPSA78.24
logP2.92
QED0.41
SAscore3.57
Similarity0.63
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2-c2nn[nH]n2)c1
C21H29N9
MolWeight407.25
TPSA129.46
logP0.79
QED0.33
SAscore3.69
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)373.93
???
Molecular Refractivity (MR)108.4
???
Volume353
???
Density1.059
???
pKa7.47
???
Check Acidbase
???
nHA5
???
nHD4
???
nRot8
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.471
???
Stereo Centers2
???
TPSA75.0
???
logS-3.617
???
logP2.136
???
Medicinal Chemistry
QED0.533
???
SAscore3.382
???
SCscore4.407
???
Fsp30.45
???
NPscore-0.542
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.447
???
MDCK Permeability2.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.437%
???
VD3.33
???
BBB Penetration+
???
Fu55.380%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL0.536
???
T1/20.059
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.044
???
IGC501.768
???
LC50FM4.803
???
LC50DM7.918
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???