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CC(C)(N)Cc1ccccc1
CC(C)(N)Cc1ccccc1
Optimized 10
CC(C)(N)Cc1ccccc1CC1(C)C=CC1
C16H23N
MolWeight229.18
TPSA26.02
logP3.43
QED0.79
SAscore3.33
Similarity0.43
CC(C)(N)Cc1ccccc1C1C=CCC1N
C15H22N2
MolWeight230.18
TPSA52.04
logP2.41
QED0.78
SAscore3.63
Similarity0.43
C=CC(C)(N)Cc1ccccc1CC(C)(C)N
C15H24N2
MolWeight232.19
TPSA52.04
logP2.3
QED0.77
SAscore3.41
Similarity0.42
CC(C)(O)Cc1ccccc1C[N+](C)(O)Cc1ccccc1
C19H26NO2+
MolWeight300.2
TPSA40.46
logP2.49
QED0.63
SAscore3.19
Similarity0.36
CC(C)(N)Cc1ccccc1CC(C)(N)CC=Cc1ccccc1
C22H30N2
MolWeight322.24
TPSA52.04
logP4.22
QED0.8
SAscore3.09
Similarity0.35
CC1=CC=CC(C(C)(N)Cc2ccccc2CC(C)(C)N)C1
C20H30N2
MolWeight298.24
TPSA52.04
logP4.1
QED0.87
SAscore3.93
Similarity0.34
CC(C)(N)Cc1ccccc1CC1(C)Cc2ccccc2CN1
C21H28N2
MolWeight308.23
TPSA38.05
logP3.65
QED0.91
SAscore3.24
Similarity0.34
CC(C)(N)Cc1ccccc1CC(C)(N)Cc1ccccc1C1C=C1
C23H30N2
MolWeight334.24
TPSA52.04
logP4.08
QED0.75
SAscore3.32
Similarity0.32
CC(C)(N)Cc1ccccc1CC(C)(N)Cc1cccc2c1C=CC2
C23H30N2
MolWeight334.24
TPSA52.04
logP3.8
QED0.84
SAscore3.44
Similarity0.32
CC(C)(N)Cc1ccccc1CC(C)(N)Cc1ccccc1CC(C)(C)Cc1ccccc1
C31H42N2
MolWeight442.33
TPSA52.04
logP6.55
QED0.39
SAscore3.11
Similarity0.31
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)149.24
???
Molecular Refractivity (MR)48.412
???
Volume161
???
Density0.927
???
pKa7.404
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot2
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.333
???
Stereo Centers0
???
TPSA26.02
???
logS-1.52
???
logP1.966
???
Medicinal Chemistry
QED0.683
???
SAscore1.749
???
SCscore1.977
???
Fsp30.4
???
NPscore0.108
???
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 Permeability1.626
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.986%
???
VD5.253
???
BBB Penetration+++
???
Fu43.194%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.234
???
T1/20.047
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.559
???
IGC500.02
???
LC50FM3.371
???
LC50DM9.016
???
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---
???