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NC1C=CC=CC1
NC1C=CC=CC1
Optimized 10
NC1C=CC=CC=CC=CC(O)=CC=CC1
C14H17NO
MolWeight215.3
TPSA46.25
logP2.94
QED0.65
SAscore4.47
Similarity0.4
CCC1=CC=CC[C@H](N)C=CC=C1[N+](=O)[O-]
C12H16N2O2
MolWeight220.27
TPSA69.16
logP2.33
QED0.57
SAscore4.36
Similarity0.39
C1=CCC(OC2C=CC=C2)C=C1
C11H12O
MolWeight160.22
TPSA9.23
logP2.38
QED0.6
SAscore4.33
Similarity0.33
NC1C=CC=CC(N)CC(O)C(O)C1
C10H18N2O2
MolWeight198.27
TPSA92.5
logP-0.73
QED0.41
SAscore4.94
Similarity0.32
C=CCC=C(N)C=CC(=O)C1C=CC=CC1
C14H17NO
MolWeight215.3
TPSA43.09
logP2.66
QED0.43
SAscore4.45
Similarity0.3
CN1C=CC=CC1NC1C=CC=CC1
C12H16N2
MolWeight188.27
TPSA15.27
logP1.8
QED0.71
SAscore4.68
Similarity0.3
N=C1C=CC=CC1NC1C=CC=CC1
C12H14N2
MolWeight186.26
TPSA35.88
logP1.98
QED0.68
SAscore4.75
Similarity0.3
CC1(N)C=C(N)C=CC=CC(N)CCCC1
C13H23N3
MolWeight221.35
TPSA78.06
logP1.56
QED0.58
SAscore4.64
Similarity0.28
NC1C=CC=CC1NC1C=CC=CCC1
C13H18N2
MolWeight202.3
TPSA38.05
logP1.67
QED0.71
SAscore4.7
Similarity0.28
COC1C=CC=CC1NC1=CC=CC(N)C1
C13H18N2O
MolWeight218.3
TPSA47.28
logP1.26
QED0.75
SAscore4.77
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)95.14
???
Molecular Refractivity (MR)30.872
???
Volume101
???
Density0.942
???
pKa10.379
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers1
???
TPSA26.02
???
logS-0.478
???
logP0.83
???
Medicinal Chemistry
QED0.474
???
SAscore3.873
???
SCscore1.952
???
Fsp30.333
???
NPscore2.257
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.302
???
MDCK Permeability-3.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB36.680%
???
VD1.901
???
BBB Penetration++
???
Fu55.738%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.808
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.073
???
IGC500.042
???
LC50FM2.972
???
LC50DM9.12
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???