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C(=Cc1cccc(-c2ccccc2)c1)=C1CCCCCC1C1CCCCCC1
C(=Cc1cccc(-c2ccccc2)c1)=C1CCCCCC1C1CCCCCC1
Optimized 10
C(=Cc1cccc(-c2ccccc2)c1)N=C1CCCCCC1C1CCCCC1
C27H33N
MolWeight371.57
TPSA12.36
logP7.93
QED0.48
SAscore3.01
Similarity0.73
CC(CCO)C(=O)C1CCCCCC1=C=Cc1cccc(-c2ccccc2)c1
C26H30O2
MolWeight374.52
TPSA37.3
logP6.06
QED0.49
SAscore3.62
Similarity0.56
Fc1ccnc(C2CCCCCC2=C=Cc2cccc(-c3ccccc3)c2)n1
C25H23FN2
MolWeight370.47
TPSA25.78
logP6.57
QED0.3
SAscore3.37
Similarity0.55
C(=Cc1cccc(-c2ccccc2)c1)OC[C@@H]1CCCCC[C@@H]1[C@@H]1CCCCO1
C27H34O2
MolWeight390.57
TPSA18.46
logP7.11
QED0.39
SAscore3.46
Similarity0.53
CC(c1cccc(-c2ccccc2)c1)C1CCCCN1C(=O)C1CCCCCC1
C27H35NO
MolWeight389.58
TPSA20.31
logP6.81
QED0.53
SAscore2.9
Similarity0.52
O=C([C@@H]1CCCCCC1=C=Cc1ccc2ccccc2c1)N1CCCCCC1
C26H31NO
MolWeight373.54
TPSA20.31
logP6.36
QED0.44
SAscore3.13
Similarity0.5
CC(=Cc1cccc(-c2ccccc2)c1)N1CCCCCC1C1CCOCC1
C26H33NO
MolWeight375.56
TPSA12.47
logP6.39
QED0.61
SAscore2.87
Similarity0.5
O=C(c1ccccc1)c1cccc(C=C[C@H]2CCCCC[C@@H]2C2CCCCC2)c1
C28H34O
MolWeight386.58
TPSA17.07
logP7.71
QED0.38
SAscore3.05
Similarity0.5
O=C(c1ccccc1C1CCCCCC1)N1CCCCCC1c1ccccc1
C26H33NO
MolWeight375.56
TPSA20.31
logP6.88
QED0.54
SAscore2.47
Similarity0.45
CC1(C)CCCN(C=Cc2cccc(-c3ccccc3)c2C2CCCCCC2)C1
C28H37N
MolWeight387.61
TPSA3.24
logP7.88
QED0.48
SAscore2.72
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)370.58
???
Molecular Refractivity (MR)121.135
???
Volume380
???
Density0.975
???
pKa5.45
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing4
???
MaxRing7
???
nHet0
???
fChar0
???
nRig28
???
Flexibility0.107
???
Stereo Centers1
???
TPSA0.0
???
logS-7.753
???
logP8.443
???
Medicinal Chemistry
QED0.375
???
SAscore3.05
???
SCscore3.634
???
Fsp30.464
???
NPscore0.075
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.296
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.456%
???
VD4.388
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.407
???
T1/20.457
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.441
???
IGC502.176
???
LC50FM6.736
???
LC50DM8.391
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???