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CC1=CC=[O+3](=O)C=C1
CC1=CC=[O+3](=O)C=C1
Optimized 10
C=CC1=CC=C(C)C=CC1=CC=CC
C14H16
MolWeight184.28
TPSA0.0
logP4.12
QED0.6
SAscore3.85
Similarity0.22
CC1=CC(=O)C2=CCC=CC2=C1
C11H10O
MolWeight158.2
TPSA17.07
logP2.33
QED0.53
SAscore3.43
Similarity0.22
CC1=CC=C([N+](=O)[O-])C=CC(C)(C)CS(=O)(=O)C=C1
C13H17NO4S
MolWeight283.35
TPSA77.28
logP2.62
QED0.55
SAscore4.35
Similarity0.2
CC1=CC=C(C2C=CC3SC3=C2)CC=C1
C14H14S
MolWeight214.33
TPSA0.0
logP4.0
QED0.47
SAscore5.02
Similarity0.2
COC1=CC=C(Br)C=CC(=O)C(C)=C1
C11H11BrO2
MolWeight255.11
TPSA26.3
logP2.88
QED0.72
SAscore3.67
Similarity0.2
CC1=CC(=O)CN(C(C)C)C=C1
C10H15NO
MolWeight165.24
TPSA20.31
logP1.74
QED0.59
SAscore3.38
Similarity0.2
CC[C@H](C)N1C=CC2(C=CC=C(C)C=C2)C1
C15H21N
MolWeight215.34
TPSA3.24
logP3.67
QED0.68
SAscore5.18
Similarity0.2
CC1=CC=C(C)C(CN2CCC=CC=CC2=O)C=C1
C17H21NO
MolWeight255.36
TPSA20.31
logP3.41
QED0.74
SAscore4.14
Similarity0.19
Cc1ccc2c(c1)C(=O)C=CCN2
C11H11NO
MolWeight173.22
TPSA29.1
logP2.16
QED0.65
SAscore2.69
Similarity0.18
CC(=O)NCC=C=C1C=CC=C(C)C1
C12H15NO
MolWeight189.26
TPSA29.1
logP2.11
QED0.66
SAscore3.89
Similarity0.17
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)111.12
???
Molecular Refractivity (MR)35.695
???
Volume103
???
Density1.079
???
pKa9.572
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet2
???
fChar3
???
nRig7
???
Flexibility0.0
???
Stereo Centers0
???
TPSA19.77
???
logS-2.095
???
logP1.414
???
Medicinal Chemistry
QED0.433
???
SAscore5.442
???
SCscore1.979
???
Fsp30.167
???
NPscore0.917
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.54
???
MDCK Permeability-4.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB43.942%
???
VD1.436
???
BBB Penetration+
???
Fu71.975%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.451
???
T1/20.138
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity++
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.342
???
IGC500.988
???
LC50FM4.112
???
LC50DM8.513
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???