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O=C1CCCCCCCCCCC1
O=C1CCCCCCCCCCC1
Optimized 10
O=C1CCCCCCCCCCCC(O)=NC(=O)C1
C15H25NO3
MolWeight267.37
TPSA66.73
logP3.73
QED0.68
SAscore3.08
Similarity0.64
CC1CCCCCCCCCC(=O)CCCS1
C15H28OS
MolWeight256.45
TPSA17.07
logP4.98
QED0.61
SAscore3.35
Similarity0.64
O=C1CCCCCCCCCCCC=CSC1
C15H26OS
MolWeight254.44
TPSA17.07
logP5.11
QED0.6
SAscore3.15
Similarity0.63
CC1CCCCCCCCCCCCCCC(=O)CC1
C19H36O
MolWeight280.5
TPSA17.07
logP6.45
QED0.5
SAscore2.78
Similarity0.6
CC1(C)CCCCCCCCCCCC(=O)N1
C15H29NO
MolWeight239.4
TPSA29.1
logP4.19
QED0.68
SAscore2.66
Similarity0.59
CCN1C(=O)CCCCCCCCCCCCC1=O
C16H29NO2
MolWeight267.41
TPSA37.38
logP4.06
QED0.67
SAscore2.38
Similarity0.59
C=C1CCCCCCCCCCCCCC(=O)NC1
C17H31NO
MolWeight265.44
TPSA29.1
logP4.74
QED0.63
SAscore2.85
Similarity0.58
CC1(C(N)=O)CCCCCCCCCCC(=O)C1
C15H27NO2
MolWeight253.39
TPSA60.16
logP3.35
QED0.78
SAscore3.26
Similarity0.57
CCCCN1CCCCCCCCCCCC1=O
C16H31NO
MolWeight253.43
TPSA20.31
logP4.53
QED0.72
SAscore2.26
Similarity0.55
O=C1CCCCCC(=O)C2(CCCCCCCCC2)NC1
C18H31NO2
MolWeight293.45
TPSA46.17
logP3.94
QED0.74
SAscore3.55
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)182.31
???
Molecular Refractivity (MR)55.794
???
Volume202
???
Density0.903
???
pKa8.28
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing12
???
nHet1
???
fChar0
???
nRig13
???
Flexibility0.0
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Stereo Centers0
???
TPSA17.07
???
logS-3.202
???
logP3.86
???
Medicinal Chemistry
QED0.556
???
SAscore2.111
???
SCscore1.281
???
Fsp30.917
???
NPscore0.302
???
Lipinski RuleAccepted
???
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 Permeability1.802
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.290%
???
VD5.705
???
BBB Penetration-
???
Fu28.632%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.977
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
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FDAMDD---
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Skin Sensitization++
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Carcinogencity+
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.695
???
IGC501.118
???
LC50FM4.378
???
LC50DM9.47
???
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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule1 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule1 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???