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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
CC1CC2CC(C1)C(Cc1ccccc1)C(C1CCC(C3CCC(CSC4CCCN4C)C3)C1)C2
C33H51NS
MolWeight493.85
TPSA3.24
logP8.54
QED0.37
SAscore5.49
Similarity0.41
CC1CCC(C2CCC(C3CCCC3CC3CCC(C4CCC(OC5CCCCC5)CC4)C3)C2)C1
C34H58O
MolWeight482.84
TPSA9.23
logP9.97
QED0.35
SAscore4.44
Similarity0.38
FCC1CCCC1N=Cc1cc(CC2CCCC(C3CCCC(C4CCCC4)CC3)C2)ccc1CN1CCC1
C36H55FN2
MolWeight534.85
TPSA15.6
logP9.19
QED0.23
SAscore4.41
Similarity0.38
CCCC1CC(CC2CCC(C3CCC(CN4CCC(C5CCCC5)CC4)CC3)CC2)C1F
C31H54FN
MolWeight459.78
TPSA3.24
logP8.67
QED0.35
SAscore3.85
Similarity0.37
NC1CCC(C2CCCC(CF)C2N=Cc2ccccc2NC2CCN(C3CC3)C2)CCCC(C2CCCC2)C1
C35H55FN4
MolWeight550.85
TPSA53.65
logP7.61
QED0.33
SAscore5.05
Similarity0.37
C=CCCCC(O)C1CCC(C2CCCC2)C1CCN(CC1CCC1)C1CCCC(C2CCC(F)C2)C1
C34H58FNO
MolWeight515.84
TPSA23.47
logP8.72
QED0.2
SAscore4.84
Similarity0.37
CC(CF)CC1CCCCC(C2CCC(CC3CCC(C)C3COc3ccccc3CN)C2)CC1
C32H52FNO
MolWeight485.77
TPSA35.25
logP8.57
QED0.36
SAscore4.48
Similarity0.36
FC1CCCC(F)C1OC(CSCC1CCCC1)C1CCC(C2CCC(CC(C3CC3)C3CC3)C2)C1
C32H52F2OS
MolWeight522.83
TPSA9.23
logP9.18
QED0.25
SAscore4.99
Similarity0.34
CC1CCCC(C2CCC(C3CCCC(Cc4ccccc4)C3)C2(C)C)C1F
C27H41F
MolWeight384.62
TPSA0.0
logP7.86
QED0.49
SAscore4.14
Similarity0.33
FC1CCC(C2CCCC2)CC1OC1c2ccc(OC3CCC(OC4CCCCC4)CC3)cc21
C30H43FO3
MolWeight470.67
TPSA27.69
logP7.84
QED0.41
SAscore4.17
Similarity0.33
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)590.97
???
Molecular Refractivity (MR)174.836
???
Volume350
???
Density1.688
???
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--
???