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FC1CCCC(I)C1.FC1CCCCC1.IC1CCC(CCC2CCCC2)CC1
FC1CCCC(I)C1.FC1CCCCC1.IC1CCC(CCC2CCCC2)CC1
Optimized 10
CC1CCC(F)CC1COC1CCCC(CCC2CCCC2)CC1COC1CCCCCCC1
C31H55FO2
MolWeight478.78
TPSA18.46
logP9.05
QED0.31
SAscore4.3
Similarity0.48
FC1CCCC(I)C1OC1CCCC(I)CC1CCC1CCCC1
C20H33FI2O
MolWeight562.29
TPSA9.23
logP7.03
QED0.2
SAscore4.73
Similarity0.48
FC1CCCC(F)(F)C1[IH]C1CCC(CCC2CCCC2)CC1OC1CCCC1
C24H40F3IO
MolWeight528.48
TPSA9.23
logP7.68
QED0.24
SAscore4.84
Similarity0.45
C[C@H]1CCC[C@H](C#N)C1OC1CCCCCC1CCC1CCC(I)CC1
C23H38INO
MolWeight471.47
TPSA33.02
logP7.05
QED0.24
SAscore4.35
Similarity0.45
FC1CCC(CCC2CCC3CCCC2C3)CC1[IH]CCC1CCCCC1
C25H44FI
MolWeight490.53
TPSA0.0
logP8.16
QED0.25
SAscore5.49
Similarity0.44
BrC1CCCCCC1CC1CCCC(CCC2CCN(C3CCCCC3)C2)CC1Br
C27H47Br2N
MolWeight545.49
TPSA3.24
logP8.72
QED0.24
SAscore4.24
Similarity0.44
FC1CCCCC1NC1CCCC(I)CC1N=C1CCCC(CC2CCCCC2)=N1
C25H41FIN3
MolWeight529.53
TPSA36.75
logP6.96
QED0.23
SAscore4.86
Similarity0.44
CC1CCCC(CCC2CCCC2)C1NC(F)CCCC1CCCC(NC2CCCCC2)C1
C30H55FN2
MolWeight462.78
TPSA24.06
logP8.3
QED0.3
SAscore4.33
Similarity0.43
IC1CCCCCC(CC2=C3CC(C4CC4)=NC(=NC4CCCCC4)C2C3)CC1
C26H39IN2
MolWeight506.52
TPSA24.72
logP7.84
QED0.21
SAscore5.62
Similarity0.42
C=C1CCC(I)C1CC1CCC(C(=O)O)C1CC1CCCC(CCC2CCCCC2)C1
C28H45IO2
MolWeight540.57
TPSA37.3
logP8.43
QED0.19
SAscore4.78
Similarity0.39
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)636.43
???
Molecular Refractivity (MR)140.111
???
Volume294
???
Density2.165
???
pKa6.334
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing4
???
MaxRing6
???
nHet4
???
fChar0
???
nRig23
???
Flexibility0.13
???
Stereo Centers2
???
TPSA0.0
???
logS-7.092
???
logP9.941
???
Medicinal Chemistry
QED0.214
???
SAscore3.898
???
SCscore3.393
???
Fsp31.0
???
NPscore0.137
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.844
???
MDCK Permeability-5.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.180%
???
VD0.234
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.823
???
T1/20.967
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.417
???
IGC502.338
???
LC50FM5.784
???
LC50DM5.527
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 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---
???