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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
C=CCN1CCC(C2CCC(C3CCC(Cc4ccccc4)CC3)CC2)CC1F
C27H40FN
MolWeight397.62
TPSA3.24
logP7.04
QED0.37
SAscore3.43
Similarity0.45
FC1CCC(C2CCC(C3CCCC(CC=C4CN=C(S)S4)C3)CC2)CC1O[C@H]1CCc2ccccc21
C32H44FNOS2
MolWeight541.84
TPSA21.59
logP9.12
QED0.36
SAscore4.96
Similarity0.42
O=C(C1CCC(F)CC1)N1CCCCC(C2CCC(C3CCCc4ccccc43)CC2)CC1
C30H44FNO
MolWeight453.69
TPSA20.31
logP7.46
QED0.47
SAscore3.31
Similarity0.38
FC1CCC(CN2CCCCC3CCC(CC3)C2)CCC1SCC1CCCC1SCc1ccccc1
C32H50FNS2
MolWeight531.89
TPSA3.24
logP9.01
QED0.31
SAscore5.44
Similarity0.37
FCCCCC1CCC(CC2CCN(Cc3cccc(CF)c3)CC2)CC(C2CCCC2)CC1
C31H49F2N
MolWeight473.74
TPSA3.24
logP8.9
QED0.31
SAscore3.61
Similarity0.37
FCCCC1CCC(C2CCCC2)C1C=CCCCC1CCC(C2C[C@@H](C3CCC3)CN2)C1
C31H52FN
MolWeight457.76
TPSA12.03
logP8.49
QED0.24
SAscore4.63
Similarity0.36
FCCN1CC[C@H](C2CCCC2)CC1N(CCC12CCCC(CCC1)C2)Cc1ccccc1
C30H47FN2
MolWeight454.72
TPSA6.48
logP7.44
QED0.38
SAscore4.62
Similarity0.35
O=C(c1ccc(CN=COC2CCCC2CF)cn1)N(C1CCCC1)C1CCC(C2CCC(F)CC2)CC1
C31H45F2N3O2
MolWeight529.72
TPSA54.79
logP7.24
QED0.25
SAscore4.18
Similarity0.35
FC(F)(NC1CCCC2CCC1CC2)C1CCCC1NCN1CCC(Cc2ccccc2)C1
C28H43F2N3
MolWeight459.67
TPSA27.3
logP5.81
QED0.48
SAscore4.83
Similarity0.35
FC(F)(CN(C1CCC(Cc2ccccc2)C1)C1CCN(CC2CC2)C1)C1CCCCC12CCCC2
C32H48F2N2
MolWeight498.75
TPSA6.48
logP7.57
QED0.35
SAscore4.62
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)590.97
???
Molecular Refractivity (MR)174.836
???
Volume367
???
Density1.61
???
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--
???