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FC1CCCCC1.FCCCC1CCCCC(CCCC2CCCCCCC2)C1
FC1CCCCC1.FCCCC1CCCCC(CCCC2CCCCCCC2)C1
Optimized 10
C=C1CCCC1NCCCCC1CCCC(CCCC2CCCCCCC2)C1
C27H49N
MolWeight387.7
TPSA12.03
logP8.19
QED0.29
SAscore3.57
Similarity0.58
O=C(C1CCCCC1)C1CCCC(CCCC2CCCC(CCCF)CC2)C1
C26H45FO
MolWeight392.64
TPSA17.07
logP8.06
QED0.36
SAscore3.68
Similarity0.58
COCCCCCC1CCCCCCCC(CNCC2CCCCCCC2)CC1
C27H53NO
MolWeight407.73
TPSA21.26
logP7.9
QED0.37
SAscore3.36
Similarity0.55
OCCCCC1CCC(CCCC2CCCCCCC2)CCCCCN1
C24H47NO
MolWeight365.65
TPSA32.26
logP6.61
QED0.47
SAscore3.52
Similarity0.54
OC(CCC1CCCC1)=NC1CCC[C@@H](CCCNCC2CCCCCCC2)C1
C26H48N2O
MolWeight404.68
TPSA44.62
logP7.2
QED0.23
SAscore3.53
Similarity0.54
C[C@H]1CCCC2(CC2)C1OC1CCCCCC(CCCC2CCCCCC2)C1
C27H48O
MolWeight388.68
TPSA9.23
logP8.45
QED0.41
SAscore4.23
Similarity0.53
FC1CCCCC1CCCC1CCCCC(F)C(N2CCCCCCC2)CC1
C25H45F2N
MolWeight397.64
TPSA3.24
logP7.63
QED0.46
SAscore4.29
Similarity0.52
COC1CCCC1=C1CCCCCCC(CCCC2CCCCCCC2)CCC1
C28H50O
MolWeight402.71
TPSA9.23
logP9.15
QED0.42
SAscore3.79
Similarity0.51
CCN1CCCCCC(CCCC2CCCCC2CC2CCCCC2)CCC1=O
C27H49NO
MolWeight403.7
TPSA20.31
logP7.75
QED0.42
SAscore3.91
Similarity0.5
CCC1CC(CCC2CCCCCCCCC3CCCCC3CC2)CCCN1
C27H51N
MolWeight389.71
TPSA12.03
logP8.27
QED0.51
SAscore4.07
Similarity0.5
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)412.69
???
Molecular Refractivity (MR)122.915
???
Volume374
???
Density1.103
???
pKa5.559
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot7
???
nRing3
???
MaxRing8
???
nHet2
???
fChar0
???
nRig21
???
Flexibility0.333
???
Stereo Centers2
???
TPSA0.0
???
logS-7.939
???
logP9.752
???
Medicinal Chemistry
QED0.365
???
SAscore3.237
???
SCscore3.927
???
Fsp31.0
???
NPscore0.232
???
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 Permeability1.213
???
MDCK Permeability2.9e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB80.993%
???
VD10.359
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.519
???
T1/20.967
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.724
???
IGC502.057
???
LC50FM6.88
???
LC50DM7.766
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???