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c1ccc2cc3ccccc3cc2c1
c1ccc2cc3ccccc3cc2c1
Optimized 10
c1ccc(Nc2ccc3cc4ccccc4cc3c2)cc1
C20H15N
MolWeight269.35
TPSA12.03
logP5.74
QED0.46
SAscore1.66
Similarity0.59
c1ccc2cc3ccccc3cc2c2ccccc2[nH]c1
C20H15N
MolWeight269.35
TPSA15.79
logP5.6
QED0.43
SAscore2.29
Similarity0.54
Oc1ccccc1-c1ccc2ccccc2c1
C16H12O
MolWeight220.27
TPSA20.23
logP4.21
QED0.65
SAscore1.55
Similarity0.53
Cc1ccccc1Cc1ccc2ccccc2c1
C18H16
MolWeight232.33
TPSA0.0
logP4.74
QED0.6
SAscore1.53
Similarity0.51
Cc1cccccnc2cc3ccccc3cc2ccccc1
C22H19N
MolWeight297.4
TPSA12.89
logP5.95
QED0.5
SAscore2.07
Similarity0.51
c1ccc2cc3c([C@@H]4CCCN4)cccc3cc2c1
C18H17N
MolWeight247.34
TPSA12.03
logP4.42
QED0.63
SAscore2.55
Similarity0.5
c1ccc2c(c1)=NC(c1cccc3cc4ccccc4cc13)N=2
C21H14N2
MolWeight294.36
TPSA24.72
logP3.94
QED0.47
SAscore2.54
Similarity0.5
Cc1cc2ccccc2cc1C(=O)N1CCc2ccccc21
C20H17NO
MolWeight287.36
TPSA20.31
logP4.35
QED0.65
SAscore1.87
Similarity0.47
c1ccc2c(c1)CCCN2c1ccc2ccccc2c1
C19H17N
MolWeight259.35
TPSA3.24
logP4.92
QED0.6
SAscore1.76
Similarity0.46
CC(C)CCc1ccccc1-c1cc2ccccc2cn1
C20H21N
MolWeight275.39
TPSA12.89
logP5.49
QED0.61
SAscore1.99
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)178.23
???
Molecular Refractivity (MR)61.454
???
Volume169
???
Density1.055
???
pKa5.569
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing3
???
MaxRing14
???
nHet0
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-5.872
???
logP3.993
???
Medicinal Chemistry
QED0.456
???
SAscore1.143
???
SCscore1.602
???
Fsp30.0
???
NPscore-0.155
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.685
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD14.755
???
BBB Penetration-
???
Fu18.907%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.196
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.122
???
IGC501.464
???
LC50FM5.57
???
LC50DM9.166
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???