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CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
Optimized 10
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)s2)CC1
C29H34ClN3O2S
MolWeight523.21
TPSA52.65
logP4.98
QED0.39
SAscore3.19
Similarity0.79
CC(=O)NC1(c2ccccc2)CCN(CCN(C)C(=O)c2ccc(Cl)c(Cl)c2O)CC1
C23H27Cl2N3O3
MolWeight463.14
TPSA72.88
logP3.6
QED0.68
SAscore2.63
Similarity0.58
CC(=O)NC1(c2ccccc2)CCN(C[C@H](O)C(=O)c2ccccc2)CC1
C22H26N2O3
MolWeight366.19
TPSA69.64
logP2.16
QED0.77
SAscore2.86
Similarity0.57
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CS)c2ccc(Cl)c(Cl)c2)C(=O)C1
C23H26Cl2N2O2S
MolWeight464.11
TPSA49.41
logP4.45
QED0.56
SAscore3.56
Similarity0.56
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](N)C(=O)N(C)c2ccc(Cl)cc2)CC1
C24H31ClN4O2
MolWeight442.21
TPSA78.67
logP2.63
QED0.69
SAscore2.99
Similarity0.56
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](N)C(=O)c2ccc(Cl)cc2)CC1
C23H28ClN3O2
MolWeight413.19
TPSA75.43
logP3.02
QED0.68
SAscore2.88
Similarity0.56
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN)c2ccc(Cl)o2)CC1
C21H28ClN3O2
MolWeight389.19
TPSA71.5
logP2.94
QED0.76
SAscore3.3
Similarity0.52
CC(=O)NC1(c2ccccc2)CCN(C[C@H](C)c2ccc(Cl)cc2Cl)CC1
C22H26Cl2N2O
MolWeight404.14
TPSA32.34
logP4.72
QED0.74
SAscore2.9
Similarity0.51
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](S)C(=O)n2cccc2)CC1
C21H27N3O2S
MolWeight385.18
TPSA54.34
logP2.42
QED0.75
SAscore3.36
Similarity0.49
CC(=O)NC1(c2ccccc2)CCN(CC[C@H](N)C(=O)c2ccc(Cl)cc2)C1
C22H26ClN3O2
MolWeight399.17
TPSA75.43
logP2.26
QED0.7
SAscore3.22
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)552.55
???
Molecular Refractivity (MR)154.833
???
Volume500
???
Density1.105
???
pKa4.873
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot9
???
nRing4
???
MaxRing6
???
nHet7
???
fChar0
???
nRig26
???
Flexibility0.346
???
Stereo Centers1
???
TPSA52.65
???
logS-4.563
???
logP6.367
???
Medicinal Chemistry
QED0.336
???
SAscore3.064
???
SCscore4.983
???
Fsp30.355
???
NPscore-1.056
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.82
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.873
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL1.897
???
T1/20.995
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.74
???
IGC502.482
???
LC50FM6.223
???
LC50DM6.254
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???