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FC1CCCC(I)C1.FC1CCCCC1.IC1CCC(CCC2CCCC2)CC1
FC1CCCC(I)C1.FC1CCCCC1.IC1CCC(CCC2CCCC2)CC1
Optimized 10
OC(OC1C(F)CCCC1CC1CCC1)C1CCCC(CCC2CCCC2)CC1
C26H45FO2
MolWeight408.64
TPSA29.46
logP7.18
QED0.34
SAscore4.35
Similarity0.48
CC1CCC(F)CC1COC1CCCC(CCC2CCCC2)CC1COC1CCCCCCC1
C31H55FO2
MolWeight478.78
TPSA18.46
logP9.05
QED0.31
SAscore4.3
Similarity0.48
FC1CCCC(CCC2CCCCN(CC3CCCCC3)CC2)C1F
C22H39F2N
MolWeight355.56
TPSA3.24
logP6.32
QED0.56
SAscore3.7
Similarity0.47
FC1CCCC1OC(CCC1CCCC1)NCCCC1CCC(I)CC1
C22H39FINO
MolWeight479.46
TPSA21.26
logP6.55
QED0.17
SAscore4.15
Similarity0.46
FC1CCC(CCC2CCC3CCCC2C3)CC1[IH]CCC1CCCCC1
C25H44FI
MolWeight490.53
TPSA0.0
logP8.16
QED0.25
SAscore5.49
Similarity0.44
FC1CCCCC1NC1CCCC(I)CC1N=C1CCCC(CC2CCCCC2)=N1
C25H41FIN3
MolWeight529.53
TPSA36.75
logP6.96
QED0.23
SAscore4.86
Similarity0.44
BrC1CCC(I)CC1OC1CCCC[C@@H]1C1CCN(CC2CCCCC2)CC1
C24H41BrINO
MolWeight566.41
TPSA12.47
logP6.97
QED0.26
SAscore4.24
Similarity0.43
CC1CCCCC1NC(CCC1CCCC1)C1CCC(I)CC1I
C21H37I2N
MolWeight557.34
TPSA12.03
logP6.9
QED0.28
SAscore4.49
Similarity0.43
F[C@@H]1CCCC1OC1CC(I)CC1CC1CCCC(CCC2CCCC2)C1
C24H40FIO
MolWeight490.49
TPSA9.23
logP7.64
QED0.26
SAscore4.69
Similarity0.43
FCCCCNCCCC1CCCCCC(C2CCCCC(CCC(F)F)CC2)CCC1
C28H52F3N
MolWeight459.73
TPSA12.03
logP9.11
QED0.29
SAscore4.16
Similarity0.41
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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---
???