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O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1
Optimized 10
O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
C21H25ClN2O3
MolWeight388.16
TPSA62.66
logP2.72
QED0.73
SAscore2.73
Similarity1.0
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1O
C21H25ClN2O4
MolWeight404.15
TPSA82.89
logP2.75
QED0.7
SAscore3.53
Similarity0.76
O=C(O)CCCN1CCC(OC(c2ccccn2)c2cccs2)CC1
C19H24N2O3S
MolWeight360.15
TPSA62.66
logP2.06
QED0.78
SAscore2.92
Similarity0.7
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2cccc(CCl)c2)CC1
C23H27Cl2NO3
MolWeight435.14
TPSA49.77
logP4.88
QED0.53
SAscore2.79
Similarity0.69
O=C(O)CCCN1CCC(Oc2ccc(-c3ccccn3)cc2)CC1
C20H24N2O3
MolWeight340.18
TPSA62.66
logP2.87
QED0.84
SAscore2.02
Similarity0.62
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)C2(O)CC2)CC1
C19H26ClNO4
MolWeight367.16
TPSA70.0
logP2.49
QED0.74
SAscore3.05
Similarity0.61
O=C(O)CCCN1CCC(OC(c2ccccc2)c2ccco2)CC1
C20H25NO4
MolWeight343.18
TPSA62.91
logP2.07
QED0.79
SAscore2.78
Similarity0.61
O=C(O)CCCN1CCC(OC2(c3ccc(Cl)cc3)Cc3ccccc32)CC1
C23H26ClNO3
MolWeight399.16
TPSA49.77
logP3.76
QED0.75
SAscore3.06
Similarity0.59
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2cccc(Cl)c2O)C1
C21H23Cl2NO4
MolWeight423.1
TPSA70.0
logP4.51
QED0.64
SAscore3.16
Similarity0.59
O=C(O)CCCN1CCC(OC2(c3ccc(Cl)cc3)C(=O)c3ccccc32)CC1
C23H24ClNO4
MolWeight413.14
TPSA66.84
logP3.16
QED0.74
SAscore3.03
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)388.9
???
Molecular Refractivity (MR)104.949
???
Volume353
???
Density1.102
???
pKa6.109
???
Check Acidacid
???
nHA4
???
nHD1
???
nRot8
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.421
???
Stereo Centers1
???
TPSA62.66
???
logS-3.336
???
logP4.17
???
Medicinal Chemistry
QED0.735
???
SAscore2.735
???
SCscore4.365
???
Fsp30.429
???
NPscore-0.967
???
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 Permeability1.191
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.527%
???
VD3.114
???
BBB Penetration+++
???
Fu13.429%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.636
???
T1/20.434
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.34
???
IGC501.258
???
LC50FM5.811
???
LC50DM7.535
???
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 Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???