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c1ccc(C2CCC2)cc1.c1ccccc1
c1ccc(C2CCC2)cc1.c1ccccc1
Optimized 10
O=C1NC(c2ccccc2)CCCC1c1ccccc1
C18H19NO
MolWeight265.36
TPSA29.1
logP3.81
QED0.88
SAscore2.73
Similarity0.47
c1ccc(OC(c2ccccc2)C2CCC2)cc1
C17H18O
MolWeight238.33
TPSA9.23
logP4.61
QED0.76
SAscore2.19
Similarity0.45
C1=CCCC(c2cccc(-c3ccccc3)c2)CCC1
C20H22
MolWeight262.4
TPSA0.0
logP5.96
QED0.59
SAscore2.42
Similarity0.45
Cc1ccccc1-c1ccc(C2CCC2)cc1
C17H18
MolWeight222.33
TPSA0.0
logP4.93
QED0.68
SAscore1.54
Similarity0.41
C=Cc1cccc(C2CCC(c3ccccc3)CCN2)c1
C20H23N
MolWeight277.41
TPSA12.03
logP4.93
QED0.84
SAscore2.96
Similarity0.4
Cc1ccccc1CN1CCCC1c1ccccc1
C18H21N
MolWeight251.37
TPSA3.24
logP4.33
QED0.78
SAscore2.12
Similarity0.39
O=[SH](O)(Oc1ccccc1)c1cccc(C2CC2)c1
C15H16O3S
MolWeight276.36
TPSA46.53
logP3.41
QED0.84
SAscore3.23
Similarity0.38
O=C(NCCN1CCCC1c1ccccc1)NCc1ccccc1
C20H25N3O
MolWeight323.44
TPSA44.37
logP3.32
QED0.86
SAscore2.29
Similarity0.37
c1ccc(C(CCC2CCCN2)c2ccccc2)cc1
C19H23N
MolWeight265.4
TPSA12.03
logP4.35
QED0.85
SAscore2.45
Similarity0.37
NC1CCC(NC(c2ccccc2)c2ccccc2)CC1
C19H24N2
MolWeight280.41
TPSA38.05
logP3.64
QED0.9
SAscore1.97
Similarity0.36
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)210.32
???
Molecular Refractivity (MR)69.476
???
Volume156
???
Density1.348
???
pKa6.152
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing3
???
MaxRing6
???
nHet0
???
fChar0
???
nRig16
???
Flexibility0.062
???
Stereo Centers0
???
TPSA0.0
???
logS-4.749
???
logP4.641
???
Medicinal Chemistry
QED0.643
???
SAscore1.259
???
SCscore2.247
???
Fsp30.25
???
NPscore-0.121
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability2.04
???
MDCK Permeability1.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.698%
???
VD19.757
???
BBB Penetration+
???
Fu20.419%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.339
???
T1/20.044
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.507
???
IGC501.962
???
LC50FM5.814
???
LC50DM8.532
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???