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ClC1CCCCC1.ClSc1ccccc1
ClC1CCCCC1.ClSc1ccccc1
Optimized 10
OC(OC1CCCCC1Cl)Sc1ccccc1
C13H17ClO2S
MolWeight272.8
TPSA29.46
logP3.62
QED0.52
SAscore3.68
Similarity0.51
ClC1CCCCC1N=CC1(Sc2ccccc2)CC1
C16H20ClNS
MolWeight293.86
TPSA12.36
logP4.93
QED0.57
SAscore3.96
Similarity0.48
ClC1CCCCCC(Cl)Sc2ccccc2C1
C14H18Cl2S
MolWeight289.27
TPSA0.0
logP5.46
QED0.57
SAscore3.89
Similarity0.48
O=[SH](Cl)(Oc1ccccc1SCl)C1CCCCC1
C12H16Cl2O2S2
MolWeight327.3
TPSA26.3
logP4.73
QED0.64
SAscore3.87
Similarity0.47
O=[SH](Cl)(Cc1ccccc1)OC1CCCCC1Cl
C13H18Cl2O2S
MolWeight309.26
TPSA26.3
logP3.84
QED0.52
SAscore4.17
Similarity0.42
Brc1ccccc1CC1CCCCC1
C13H17Br
MolWeight253.18
TPSA0.0
logP4.57
QED0.72
SAscore1.79
Similarity0.42
ClC1CCCCCC1OC1(c2ccccc2)CCNCC1
C18H26ClNO
MolWeight307.87
TPSA21.26
logP4.22
QED0.67
SAscore3.53
Similarity0.4
ClC1CCC[C@@H](NCc2ccccc2)CCSC1
C15H22ClNS
MolWeight283.87
TPSA12.03
logP4.06
QED0.84
SAscore3.47
Similarity0.39
ClC1CCCCC1O[C@H]1CC[C@H](c2ccccc2)CC1
C18H25ClO
MolWeight292.85
TPSA9.23
logP5.28
QED0.69
SAscore3.05
Similarity0.38
CS(=O)(=O)NC1CCCCC1c1ccccc1Cl
C13H18ClNO2S
MolWeight287.81
TPSA46.17
logP2.92
QED0.93
SAscore2.84
Similarity0.33
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)263.23
???
Molecular Refractivity (MR)70.878
???
Volume158
???
Density1.666
???
pKa7.685
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA0.0
???
logS-5.852
???
logP5.49
???
Medicinal Chemistry
QED0.603
???
SAscore2.394
???
SCscore1.922
???
Fsp30.5
???
NPscore-0.215
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.877
???
MDCK Permeability2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD7.444
???
BBB Penetration--
???
Fu16.808%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.849
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.333
???
IGC501.641
???
LC50FM5.731
???
LC50DM9.996
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???