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CNC1Cc2ccccc2C(c2ccccc2)C1
CNC1Cc2ccccc2C(c2ccccc2)C1
Optimized 10
CNC1Cc2ccccc2[C@@H](c2ccccc2)CC(C)C1
C20H25N
MolWeight279.2
TPSA12.03
logP4.5
QED0.86
SAscore3.06
Similarity0.84
CNC1Cc2ccccc2C(c2ccccc2)CC(C(=O)O)C1
C20H23NO2
MolWeight309.17
TPSA49.33
logP3.31
QED0.91
SAscore3.12
Similarity0.78
CCNC=C1CC(NC)Cc2ccccc2C(c2ccccc2)C1
C22H28N2
MolWeight320.23
TPSA24.06
logP4.26
QED0.88
SAscore3.42
Similarity0.66
CNC1Cc2ccccc2C(c2ccccc2)C(c2nn[nH]n2)C1
C19H21N5
MolWeight319.18
TPSA66.49
logP2.1
QED0.73
SAscore3.5
Similarity0.63
CNC1Cc2ccccc2C(c2ccccc2)CN(C)C(c2ccco2)C1
C24H28N2O
MolWeight360.22
TPSA28.41
logP4.28
QED0.74
SAscore3.79
Similarity0.63
CNC1CC(c2ccccc2)C1CC1Cc2ccccc21
C20H23N
MolWeight277.18
TPSA12.03
logP4.17
QED0.89
SAscore3.5
Similarity0.62
CNC1Cc2ccccc2CC(c2ccccc2)C(C(C)(C)C)C1
C23H31N
MolWeight321.25
TPSA12.03
logP5.2
QED0.8
SAscore3.3
Similarity0.59
CNC1Cc2ccccc2C(c2ccccc2)C1C(=O)O
C18H19NO2
MolWeight281.14
TPSA49.33
logP2.77
QED0.91
SAscore3.11
Similarity0.59
CNC1Cc2ccccc2C(c2ccccc2)C2(CCOCC2)C1
C22H27NO
MolWeight321.21
TPSA21.26
logP3.49
QED0.9
SAscore3.8
Similarity0.59
CNC1Cc2ccccc2C(c2ccccc2)CC(CO)(c2ccccc2)C1
C26H29NO
MolWeight371.22
TPSA32.26
logP4.07
QED0.7
SAscore3.36
Similarity0.57
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)237.35
???
Molecular Refractivity (MR)75.896
???
Volume237
???
Density1.001
???
pKa7.02
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot2
???
nRing3
???
MaxRing10
???
nHet1
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers2
???
TPSA12.03
???
logS-4.017
???
logP3.353
???
Medicinal Chemistry
QED0.844
???
SAscore2.742
???
SCscore3.095
???
Fsp30.294
???
NPscore0.185
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.528
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB67.340%
???
VD9.27
???
BBB Penetration+++
???
Fu22.322%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL2.579
???
T1/20.17
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI-
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.349
???
IGC501.317
???
LC50FM4.812
???
LC50DM10.191
???
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---
???