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CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
Optimized 10
CN(C)CCCN1C(=O)Nc2cc(Cl)ccc2CCc2ccccc21
C20H24ClN3O
MolWeight357.16
TPSA35.58
logP4.07
QED0.88
SAscore2.72
Similarity0.76
CN(C)CCCN1Sc2cc(Cl)ccc2CCc2ccccc21
C19H23ClN2S
MolWeight346.13
TPSA6.48
logP5.35
QED0.73
SAscore2.66
Similarity0.74
CN(C)CCCN1c2ccccc2CCCNc2ccc(Cl)cc21
C20H26ClN3
MolWeight343.18
TPSA18.51
logP4.03
QED0.86
SAscore2.71
Similarity0.74
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc2N1CCO
C21H28ClN3O
MolWeight373.19
TPSA29.95
logP3.24
QED0.84
SAscore2.72
Similarity0.73
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc2C1O
C20H25ClN2O
MolWeight344.17
TPSA26.71
logP3.95
QED0.91
SAscore2.76
Similarity0.72
CN(C)CCCN1C(=O)CCNc2cc(Cl)ccc2CCc2ccccc21
C22H28ClN3O
MolWeight385.19
TPSA35.58
logP3.5
QED0.86
SAscore2.8
Similarity0.71
CN(C)CCCN1C(=O)NS(=O)(=O)c2cc(Cl)ccc2CCc2ccccc21
C20H24ClN3O3S
MolWeight421.12
TPSA69.72
logP2.61
QED0.82
SAscore3.14
Similarity0.7
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc2Oc2ccccc21
C25H27ClN2O
MolWeight406.18
TPSA15.71
logP6.61
QED0.5
SAscore2.71
Similarity0.69
CN(C)CCCN1c2ccccc2CCc2ccc(O)cc2S1(=O)=O
C19H24N2O3S
MolWeight360.15
TPSA60.85
logP2.47
QED0.91
SAscore2.59
Similarity0.6
COC(=O)CCc1ccc2c(c1)N=C(O)N(CCCN(C)C)c1ccccc1CC2
C24H31N3O3
MolWeight409.24
TPSA65.37
logP3.6
QED0.7
SAscore3.05
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)314.86
???
Molecular Refractivity (MR)95.479
???
Volume297
???
Density1.06
???
pKa4.633
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot4
???
nRing3
???
MaxRing15
???
nHet3
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers0
???
TPSA6.48
???
logS-5.14
???
logP4.528
???
Medicinal Chemistry
QED0.818
???
SAscore2.063
???
SCscore3.745
???
Fsp30.368
???
NPscore-1.093
???
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 Permeability1.501
???
MDCK Permeability4.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.091%
???
VD13.568
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.465
???
T1/20.134
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.995
???
IGC502.009
???
LC50FM5.36
???
LC50DM8.792
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???