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C(=C/C[F:1])\CC1CCC(C2CCC(C3CCC([SH:1])C3)C2)C1.C1CCC(C2CCC([F:1])C2)C1.c1ccc(C[SH:1])cc1
C(=C/C[F:1])\CC1CCC(C2CCC(C3CCC([SH:1])C3)C2)C1.C1CCC(C2CCC([F:1])C2)C1.c1ccc(C[SH:1])cc1
Optimized 10
FC1CCCCC1C1CCCC1OC1CCCC[C@@H]1C1CCN(C2CCC(Cc3ccccc3)C2)C1
C33H50FNO
MolWeight495.77
TPSA12.47
logP7.99
QED0.38
SAscore4.52
Similarity0.39
OC1CCCC1CCC1CCC(C2CCC(CC3CCC(c4ccc(C5CCCC5)cc4F)C3)C2)C1
C34H51FO
MolWeight494.78
TPSA20.23
logP9.53
QED0.38
SAscore4.39
Similarity0.38
C=CCC1CC(C2CCC(C3CCC(F)C3)C2)CCC1F
C19H30F2
MolWeight296.44
TPSA0.0
logP5.87
QED0.57
SAscore4.5
Similarity0.38
FCCCCCCC1CCCC(CF)C1C[C@H]1CCC[C@H](C2CCCC2)C[C@@H]1Cc1ccccc1
C33H52F2
MolWeight486.78
TPSA0.0
logP10.15
QED0.2
SAscore4.29
Similarity0.36
FCNCc1cccc(C2CCCCN2C2CCCC(C3CCC(c4ccccc4)CC3)CC2)c1
C32H45FN2
MolWeight476.72
TPSA15.27
logP8.15
QED0.32
SAscore3.56
Similarity0.35
OCC1CCC(C2CCC(OC3CCC(F)C3Oc3ccccc3C3CCC(O)C3)C(F)C2)C1
C28H40F2O4
MolWeight478.62
TPSA58.92
logP5.5
QED0.54
SAscore4.84
Similarity0.35
CC1(C)CCC(C2CCC(C3CCCCC3F)C(NN(Cc3ccccc3)C(=O)[C@@H]3C=CCC3)C2)CC1
C33H49FN2O
MolWeight508.77
TPSA32.34
logP8.02
QED0.3
SAscore4.67
Similarity0.34
FC1CCC(C2CCC(Cc3ccccc3)CC2)C1F
C18H24F2
MolWeight278.39
TPSA0.0
logP5.12
QED0.72
SAscore3.32
Similarity0.33
O=C(NC1CCC(C2CC2)CC1)c1ccc(C2C(CN3CCC(CC4CCCC4)CC3)CCC2(F)F)cn1
C32H47F2N3O
MolWeight527.74
TPSA45.23
logP7.2
QED0.39
SAscore3.81
Similarity0.31
CC1CCCC(CC2CCCC(C3C=CC=C(CCCC[C@H]4CCC(F)C4)C=C3)C2)C1N=CCF
C32H49F2N
MolWeight485.75
TPSA12.36
logP9.39
QED0.22
SAscore5.34
Similarity0.31
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)590.97
???
Molecular Refractivity (MR)174.836
???
Volume370
???
Density1.597
???
pKa7.084
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot7
???
nRing6
???
MaxRing6
???
nHet4
???
fChar0
???
nRig32
???
Flexibility0.219
???
Stereo Centers8
???
TPSA0.0
???
logS-7.609
???
logP11.264
???
Medicinal Chemistry
QED0.229
???
SAscore4.868
???
SCscore4.009
???
Fsp30.778
???
NPscore0.417
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.047
???
MDCK Permeability1.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB85.632%
???
VD0.355
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL2.225
???
T1/20.994
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.489
???
IGC502.213
???
LC50FM6.429
???
LC50DM6.036
???
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 Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor--
???