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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
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)95.14
???
Molecular Refractivity (MR)30.872
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Volume101
???
Density0.942
???
pKa10.379
???
Check Acidbase
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nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers1
???
TPSA26.02
???
logS-0.478
???
logP0.83
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Medicinal Chemistry
QED0.474
???
SAscore3.873
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SCscore1.952
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Fsp30.333
???
NPscore2.257
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.302
???
MDCK Permeability-3.9e-05
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Pgp-inhibitor---
???
Pgp-substrate--
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HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB36.680%
???
VD1.901
???
BBB Penetration++
???
Fu55.738%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.808
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
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Skin Sensitization+
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Carcinogencity+
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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)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule1 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???