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O=C(O)CCCCCCCCCCCBr
O=C(O)CCCCCCCCCCCBr
Optimized 10
CCCCCCCCCCCC(=O)O
C12H24O2
MolWeight200.18
TPSA37.3
logP4.78
QED0.54
SAscore1.58
Similarity0.72
O=C(O)CCCCCCCCCCCC1=CSCC1CCBr
C18H31BrO2S
MolWeight390.12
TPSA37.3
logP7.02
QED0.28
SAscore3.4
Similarity0.62
O=C(O)CCCCCCCCCCCc1ccccc1Br
C18H27BrO2
MolWeight354.12
TPSA37.3
logP6.71
QED0.47
SAscore1.85
Similarity0.59
O=C(O)CCCCCCCCCCCC1=CCCCC1
C18H32O2
MolWeight280.24
TPSA37.3
logP7.69
QED0.36
SAscore2.14
Similarity0.59
O=C(O)CCCCCCCCCCC1CCOC1
C15H28O3
MolWeight256.2
TPSA46.53
logP4.38
QED0.57
SAscore2.5
Similarity0.57
O=C(O)CCCCCCCCCCC1=CC=CC1
C16H26O2
MolWeight250.19
TPSA37.3
logP5.94
QED0.53
SAscore2.39
Similarity0.57
O=C(O)CCCCCCCCCCC(=O)N1CCCCC1CCBr
C19H34BrNO3
MolWeight403.17
TPSA57.61
logP4.59
QED0.34
SAscore2.73
Similarity0.53
O=C(CCCCCCCCCCBr)OO[SH]1(=O)CCCC1
C15H29BrO4S
MolWeight384.1
TPSA52.6
logP4.42
QED0.18
SAscore3.8
Similarity0.5
O=C(O)CCCCCCCCCC1C=CC(=O)C1
C15H24O3
MolWeight252.17
TPSA54.37
logP3.87
QED0.6
SAscore2.92
Similarity0.5
O=C(O)CCCCCCCCCCC(=O)CC1CCCCC1
C19H34O3
MolWeight310.25
TPSA54.37
logP6.25
QED0.46
SAscore2.07
Similarity0.5
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)279.22
???
Molecular Refractivity (MR)67.6
???
Volume243
???
Density1.149
???
pKa7.787
???
Check Acidacid
???
nHA1
???
nHD1
???
nRot11
???
nRing0
???
MaxRing0
???
nHet3
???
fChar0
???
nRig1
???
Flexibility11.0
???
Stereo Centers0
???
TPSA37.3
???
logS-4.291
???
logP4.367
???
Medicinal Chemistry
QED0.45
???
SAscore1.907
???
SCscore1.405
???
Fsp30.917
???
NPscore0.388
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.462
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.911%
???
VD2.112
???
BBB Penetration--
???
Fu26.087%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.972
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.087
???
IGC501.22
???
LC50FM5.369
???
LC50DM8.128
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???