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O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
Optimized 10
O=C1NCCN1CCN1CCC(C2=CN(c3ccc(F)cc3)c3ccc(Cl)cc3S2)CC1
C24H26ClFN4OS
MolWeight472.15
TPSA38.82
logP4.96
QED0.64
SAscore2.96
Similarity0.71
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)nc2Cl)CC1
C19H23ClFN5O
MolWeight391.16
TPSA53.4
logP2.98
QED0.85
SAscore2.66
Similarity0.68
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3c2CSC3)CC1
C22H27FN4OS
MolWeight414.19
TPSA40.51
logP3.25
QED0.81
SAscore2.97
Similarity0.67
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)ccccnc2Cl)CC1
C23H27ClFN5O
MolWeight443.19
TPSA53.4
logP3.54
QED0.76
SAscore3.15
Similarity0.65
O=C1NCCN1CCN1CCC(C2=CN(c3ccc(F)cc3)c3ccc2[nH]3)CC1
C22H26FN5O
MolWeight395.21
TPSA54.61
logP3.35
QED0.82
SAscore3.77
Similarity0.64
O=C1NCCN1CC1CC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc3c2=O)CCN1
C24H24ClFN4O2
MolWeight454.16
TPSA66.37
logP3.15
QED0.63
SAscore3.62
Similarity0.62
O=C1NCCN1CCN1CCC(c2ccc(-c3ccc(F)cc3)cc2)CC1
C22H26FN3O
MolWeight367.21
TPSA35.58
logP3.84
QED0.87
SAscore2.19
Similarity0.61
Cn1cc(C2CCN(CCN3CCNC3=O)CC2)c(=O)c2cc(F)ccc21
C20H25FN4O2
MolWeight372.2
TPSA57.58
logP1.8
QED0.89
SAscore2.64
Similarity0.61
O=C1NCCN1CCN1CCC(C2=C(c3ccc(F)cc3)c3ccccc32)CC1
C24H26FN3O
MolWeight391.21
TPSA35.58
logP3.69
QED0.84
SAscore2.53
Similarity0.61
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)cc2Cl)C1
C19H22ClFN4O
MolWeight376.15
TPSA40.51
logP3.04
QED0.87
SAscore3.2
Similarity0.6
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)440.95
???
Molecular Refractivity (MR)121.63
???
Volume387
???
Density1.139
???
pKa6.145
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot5
???
nRing5
???
MaxRing9
???
nHet7
???
fChar0
???
nRig28
???
Flexibility0.179
???
Stereo Centers0
???
TPSA40.51
???
logS-5.119
???
logP4.628
???
Medicinal Chemistry
QED0.628
???
SAscore2.574
???
SCscore4.951
???
Fsp30.375
???
NPscore-1.445
???
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 Permeability1.006
???
MDCK Permeability4.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.635%
???
VD3.632
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL0.875
???
T1/20.498
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.881
???
IGC501.935
???
LC50FM6.445
???
LC50DM7.117
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???