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NCC12CCCN1CCC2
NCC12CCCN1CCC2
Optimized 10
NCC12CCCC(O)CCCCN1CCC2
C13H26N2O
MolWeight226.36
TPSA49.49
logP1.5
QED0.71
SAscore3.68
Similarity0.6
CC1(C)CCCC2(CN)CCCN2CCCN1
C14H29N3
MolWeight239.41
TPSA41.29
logP1.72
QED0.73
SAscore3.84
Similarity0.57
NCC12CCCN(CC3CCCC3)CCN1CCC2
C16H31N3
MolWeight265.44
TPSA32.5
logP2.07
QED0.85
SAscore2.92
Similarity0.49
NCC12CCCN1CCCN2C1CCC1
C12H23N3
MolWeight209.34
TPSA32.5
logP0.99
QED0.74
SAscore3.63
Similarity0.41
NCC12CCCc3ncccc3N1CCC2
C13H19N3
MolWeight217.32
TPSA42.15
logP1.72
QED0.78
SAscore3.24
Similarity0.41
NCCCC(=O)N1CCCN2CC2(CN)CCC1
C13H26N4O
MolWeight254.38
TPSA75.36
logP-0.25
QED0.68
SAscore3.8
Similarity0.4
NCC12CCCN1CCCCCN2CCO
C12H25N3O
MolWeight227.35
TPSA52.73
logP0.21
QED0.72
SAscore3.57
Similarity0.39
NCC12CCCN1CCC2OC1CCC1
C12H22N2O
MolWeight210.32
TPSA38.49
logP1.12
QED0.76
SAscore3.87
Similarity0.38
NCC12CCCN1CCC2C1CCCC1
C13H24N2
MolWeight208.35
TPSA29.26
logP1.99
QED0.75
SAscore3.67
Similarity0.38
COC(=O)C12CCCCN1CCCC2C(O)CN
C13H24N2O3
MolWeight256.35
TPSA75.79
logP0.11
QED0.7
SAscore3.98
Similarity0.32
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)140.23
???
Molecular Refractivity (MR)41.826
???
Volume148
???
Density0.947
???
pKa9.094
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot1
???
nRing2
???
MaxRing8
???
nHet2
???
fChar0
???
nRig9
???
Flexibility0.111
???
Stereo Centers0
???
TPSA29.26
???
logS0.052
???
logP0.573
???
Medicinal Chemistry
QED0.577
???
SAscore2.72
???
SCscore2.597
???
Fsp31.0
???
NPscore-0.175
???
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 Permeability0.962
???
MDCK Permeability-3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB2.181%
???
VD1.482
???
BBB Penetration+++
???
Fu95.271%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.542
???
T1/20.017
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity+
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.091
???
IGC50-0.24
???
LC50FM2.6
???
LC50DM9.425
???
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 Rule1 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---
???