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CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
Optimized 10
CN(C)CCC=C1c2ccccc2C=CC=Cc2ccccc21
C22H23N
MolWeight301.18
TPSA3.24
logP5.12
QED0.76
SAscore2.94
Similarity0.86
CN(C)CCC=C1C(=[N+](O)O)c2ccccc2C=Cc2ccccc21
C21H23N2O2+
MolWeight335.18
TPSA46.71
logP3.73
QED0.66
SAscore3.03
Similarity0.81
CN(C)CCC=C1c2ccccc2C=Cc2ccccc2N1C
C21H24N2
MolWeight304.19
TPSA6.48
logP4.23
QED0.82
SAscore2.73
Similarity0.72
CN(C)CCC=C1CNc2ccccc2C=Cc2ccccc21
C21H24N2
MolWeight304.19
TPSA15.27
logP4.1
QED0.89
SAscore3.17
Similarity0.71
CN(C)CCC=C1NCc2ccccc2C=Cc2ccccc21
C21H24N2
MolWeight304.19
TPSA15.27
logP3.78
QED0.91
SAscore3.27
Similarity0.71
CN(C)CCC=C1c2ccccc2C=Cc2ccccc2Oc2ccccc21
C26H25NO
MolWeight367.19
TPSA12.47
logP6.04
QED0.42
SAscore2.93
Similarity0.7
CN(C)CCC=C1C(=Cc2ccccc2)c2ccccc2C=Cc2ccccc21
C28H27N
MolWeight377.21
TPSA3.24
logP6.55
QED0.49
SAscore2.54
Similarity0.7
C=CC=CC1=NC(=O)c2ccccc2C=Cc2ccccc2C1=CCCN(C)C
C26H26N2O
MolWeight382.2
TPSA32.67
logP4.84
QED0.64
SAscore3.55
Similarity0.69
CN(C)CCC=C1c2ccccc2-c2ccccc21
C18H19N
MolWeight249.15
TPSA3.24
logP4.55
QED0.68
SAscore2.06
Similarity0.68
CN(C)CCC=C1c2ccccc2C=Cc2ccccc2C=CC1O
C23H25NO
MolWeight331.19
TPSA23.47
logP3.72
QED0.89
SAscore3.79
Similarity0.66
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)275.4
???
Molecular Refractivity (MR)92.062
???
Volume273
???
Density1.009
???
pKa6.49
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing3
???
MaxRing15
???
nHet1
???
fChar0
???
nRig18
???
Flexibility0.167
???
Stereo Centers0
???
TPSA3.24
???
logS-5.214
???
logP4.554
???
Medicinal Chemistry
QED0.677
???
SAscore2.349
???
SCscore2.806
???
Fsp30.2
???
NPscore0.068
???
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 Permeability1.777
???
MDCK Permeability2.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.992%
???
VD16.857
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.583
???
T1/20.027
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.533
???
IGC502.159
???
LC50FM6.434
???
LC50DM9.445
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???