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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
FC1CCC(C2CCC(F)C(N=CC3CCC(C4CCCC4)CC3Cc3ccccc3)C2)C1
C30H43F2N
MolWeight455.68
TPSA12.36
logP8.17
QED0.38
SAscore4.7
Similarity0.55
Cc1ccccc1C1CCC2(CCC2)C1CC1CCC(C2CCCC(COC3CC(F)C3)CC2)C1
C33H49FO
MolWeight480.75
TPSA9.23
logP9.18
QED0.35
SAscore4.85
Similarity0.39
CC1CC(C/C=C/Cl)CC1N[C@@H]1CCCC2(c3ccccc3)C(CC2C2CCC(F)CC2)C1
C30H43ClFN
MolWeight472.13
TPSA12.03
logP8.18
QED0.44
SAscore4.8
Similarity0.37
C=C(C)CCCc1ccccc1C1CCC(C2CCCC2)CC1N=C[C@@H]1CCC(C[C@@H]2CCCOCC2)C1
C36H55NO
MolWeight517.84
TPSA21.59
logP9.72
QED0.22
SAscore4.59
Similarity0.36
CC1CCC(C2CCCC2)C1CNc1ccc(C2CCC(C3CCC(C4CCC4)CC3)C2=O)nc1
C32H48N2O
MolWeight476.75
TPSA41.99
logP8.02
QED0.43
SAscore4.33
Similarity0.35
CCCCCc1ccccc1C1CCC(C#N)CC1COCCC1CCC(C2CCC(F)C2)CC1
C32H48FNO
MolWeight481.74
TPSA33.02
logP8.79
QED0.3
SAscore4.24
Similarity0.35
OC(CC1CCC(C2CCC(CC3CCC(F)C3)C2)CC1)c1ccc(I)cc1F
C25H35F2IO
MolWeight516.45
TPSA20.23
logP7.61
QED0.39
SAscore4.14
Similarity0.34
O=C1CCC(C2CCC(C3CCC(CCCC(F)(F)F)CC3)CC2)C1O[C@H]1C=Cc2ccccc2C1
C31H41F3O2
MolWeight502.66
TPSA26.3
logP8.33
QED0.38
SAscore4.15
Similarity0.33
CCC1CCCCC1C1CCC(C2CCCN(C3CCCc4ccc(CC(F)F)cc4C3)CC2)C1
C32H49F2N
MolWeight485.75
TPSA3.24
logP8.48
QED0.36
SAscore4.14
Similarity0.33
FC1CCCC(C2CCCC2)C1SC1=C(NCc2ccccc2)CCCN(C2CC2)C1
C27H39FN2S
MolWeight442.69
TPSA15.27
logP6.68
QED0.51
SAscore4.01
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
???
Volume360
???
Density1.642
???
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--
???