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CC1C2CCCCCCC2C1C1CCCCC2CCCCCC21
CC1C2CCCCCCC2C1C1CCCCC2CCCCCC21
Optimized 10
COC1C2CCCCCCC2[C@@H]1C1CCCC2CCCCCCC21
C23H40O
MolWeight332.57
TPSA9.23
logP6.61
QED0.55
SAscore3.94
Similarity0.78
CC1CCCC(C2CCCCCCC2C2CCCCC3CCCCC32)N1
C25H45N
MolWeight359.64
TPSA12.03
logP7.1
QED0.55
SAscore4.0
Similarity0.71
CC1C2CCCCC2C(=O)C2CCCCC2C1C1CCCCCCCCC1
C26H44O
MolWeight372.64
TPSA17.07
logP7.58
QED0.46
SAscore4.31
Similarity0.65
CN1CCC2CCCCC2C1C1CCCCC2CCCCC21
C21H37N
MolWeight303.53
TPSA3.24
logP5.49
QED0.62
SAscore3.87
Similarity0.6
CC1CCCCCC1C1CCCCC1C(O)=NC1CCCC2CCCCC21
C25H43NO
MolWeight373.63
TPSA32.59
logP7.33
QED0.31
SAscore4.35
Similarity0.6
CCC1CCC(C2CCCCCCCCCCC3CCCCC32)S1
C23H42S
MolWeight350.66
TPSA0.0
logP8.0
QED0.49
SAscore4.26
Similarity0.6
CC1CCCCCCC1CC(CO)C1CCCCCC2CCCCC21
C24H44O
MolWeight348.62
TPSA20.23
logP6.98
QED0.58
SAscore4.0
Similarity0.58
CC1CC2CCCCC2C1C1CCC(C2CCCCC3CCCCC32)CC1
C27H46
MolWeight370.67
TPSA0.0
logP8.25
QED0.46
SAscore3.95
Similarity0.57
CC1CC2CCCCC2C1C1CCCCCCCCCCCC1O
C23H42O
MolWeight334.59
TPSA20.23
logP6.73
QED0.56
SAscore4.15
Similarity0.57
CC1C(NCC2CCCCN=N2)CCCCCCCC2CCCCC21
C22H41N3
MolWeight347.59
TPSA36.75
logP6.14
QED0.65
SAscore4.58
Similarity0.56
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)316.57
???
Molecular Refractivity (MR)99.359
???
Volume345
???
Density0.918
???
pKa6.318
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing4
???
MaxRing12
???
nHet0
???
fChar0
???
nRig24
???
Flexibility0.042
???
Stereo Centers7
???
TPSA0.0
???
logS-6.268
???
logP7.226
???
Medicinal Chemistry
QED0.479
???
SAscore3.738
???
SCscore3.293
???
Fsp31.0
???
NPscore0.892
???
Lipinski RuleRejected
???
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 Permeability1.808
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD6.055
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.763
???
T1/20.247
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors2.404
???
IGC501.884
???
LC50FM6.556
???
LC50DM8.948
???
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---
???