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C1=c2ccccc2=C2CCCC34CC3(c3ccccc3)CCC1C24c1ccccc1
C1=c2ccccc2=C2CCCC34CC3(c3ccccc3)CCC1C24c1ccccc1
Optimized 10
CC1=c2ccccc2=C(C23CCC(c4ccccc4)(CC2(C)c2ccccc2)C3(C)C)C1
C32H34
MolWeight418.62
TPSA0.0
logP6.52
QED0.45
SAscore4.81
Similarity0.52
O=C1c2ccccc2C2CNC13CCC2C3(c1ccccc1)c1ccccc1
C26H23NO
MolWeight365.48
TPSA29.1
logP4.71
QED0.71
SAscore5.0
Similarity0.49
CC12CCCC(c3ccccc3)CCCC1(c1ccccc1)c1ccccc12
C28H30
MolWeight366.55
TPSA0.0
logP7.38
QED0.44
SAscore3.74
Similarity0.48
O=C1c2ccccc2CCC2CC1(c1ccccc1)CCC2c1ccccc1
C27H26O
MolWeight366.5
TPSA17.07
logP6.34
QED0.52
SAscore3.93
Similarity0.45
Oc1ccccc1C1(c2ccccc2)CCCC1Cc1ccccc1C1(O)CC1
C27H28O2
MolWeight384.52
TPSA40.46
logP5.7
QED0.59
SAscore3.42
Similarity0.44
CC1c2ccccc2CCC12CCc1ccccc1C2(CCC1CC1)c1ccccc1
C31H34
MolWeight406.61
TPSA0.0
logP7.84
QED0.41
SAscore4.14
Similarity0.43
CC1(C)C2=c3ccccc3=CC3(CCCC1(c1ccccc1)CC2)CCOCC3
C28H34O
MolWeight386.58
TPSA9.23
logP5.36
QED0.64
SAscore5.29
Similarity0.42
CC12CCC3(C=C(c4ccccc4)c4ccccc43)C(Cc3ccccc3)(C1)C2
C29H28
MolWeight376.54
TPSA0.0
logP7.19
QED0.45
SAscore4.42
Similarity0.42
COc1ccccc1C12CC3CCN(C1)C2(c1ccccc1)c1ccccc1C3
C27H27NO
MolWeight381.52
TPSA12.47
logP5.16
QED0.62
SAscore4.88
Similarity0.41
CCC12CCN(CC3=NC=CC31)C2(c1ccccc1)C1C=C(c2ccccc2)CCC1
C29H32N2
MolWeight408.59
TPSA15.6
logP6.47
QED0.57
SAscore5.3
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)388.55
???
Molecular Refractivity (MR)123.43
???
Volume371
???
Density1.047
???
pKa6.008
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing7
???
MaxRing17
???
nHet0
???
fChar0
???
nRig34
???
Flexibility0.059
???
Stereo Centers4
???
TPSA0.0
???
logS-6.642
???
logP5.491
???
Medicinal Chemistry
QED0.544
???
SAscore4.648
???
SCscore3.423
???
Fsp30.333
???
NPscore1.13
???
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 Permeability0.971
???
MDCK Permeability-4.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB100.000%
???
VD3.227
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL1.28
???
T1/20.919
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.866
???
IGC501.862
???
LC50FM7.875
???
LC50DM8.875
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???