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C1=CC(CCCc2ccccc2-c2ccc(-c3ccccc3-c3ccccc3)cc2)CC(C2CC2c2ccccc2C2CC2CC2CC2)=C1
C1=CC(CCCc2ccccc2-c2ccc(-c3ccccc3-c3ccccc3)cc2)CC(C2CC2c2ccccc2C2CC2CC2CC2)=C1
Optimized 10
C1=CC(CCCCc2ccccc2-c2ccccc2-c2ccccc2CC2CC2)CC(c2ccccc2-c2ccccc2)C1
C44H44
MolWeight572.84
TPSA0.0
logP12.1
QED0.11
SAscore3.46
Similarity0.55
Cc1cccc(-c2ccc(F)cc2)c1C(=O)OCCCc1ccccc1-c1ccccc1-c1ccccc1
C35H29FO2
MolWeight500.61
TPSA26.3
logP8.93
QED0.16
SAscore2.21
Similarity0.46
CCOCCC1CC1c1ccccc1-c1ccccc1CCCC1CC1c1ccccc1OCc1ccccc1
C38H42O2
MolWeight530.75
TPSA18.46
logP9.59
QED0.15
SAscore3.65
Similarity0.46
OC1=C(c2cccc(CC3CC3)c2)C=CC(CCCc2ccc(-c3ccc(-c4cccnc4)cc3-c3ccccc3)cc2)C1
C42H39NO
MolWeight573.78
TPSA33.12
logP10.9
QED0.18
SAscore3.34
Similarity0.45
Cc1cc(C)c(C2CC2c2ccccc2-c2ccccc2S(=O)(=O)C2CC2)c(-c2ccccc2CCc2ccccc2)c1
C40H38O2S
MolWeight582.81
TPSA34.14
logP9.63
QED0.17
SAscore3.45
Similarity0.44
O=C(O)c1ccccc1-c1ccccc1C1CC1c1ccccc1Oc1ccccc1-c1cccc2ccccc12
C38H28O3
MolWeight532.64
TPSA46.53
logP9.94
QED0.22
SAscore3.1
Similarity0.43
Cc1cc(-c2ccccc2-c2ccc([C@@H]3C[C@H]3C(O)=NCC(N)=O)cc2)cc(-c2ccccc2C2CC2C2=CC=CC2)c1
C39H36N2O2
MolWeight564.73
TPSA75.68
logP8.53
QED0.16
SAscore4.29
Similarity0.42
O=C(Cc1ccccc1)N1CCC(c2ccccc2CCCN2CCC(c3ccccc3-c3ccccc3)CC2)C1
C38H42N2O
MolWeight542.77
TPSA23.55
logP7.72
QED0.22
SAscore2.85
Similarity0.41
NCCCc1ccccc1C1CC1c1cccc(C2=CC(=C(c3ccccc3)c3cccc4c3CC3CC43)N=CC2)c1
C40H38N2
MolWeight546.76
TPSA38.38
logP8.83
QED0.24
SAscore4.4
Similarity0.4
CCCCCc1ccccc1C1C=CC=CC(c2ccccc2CCCCc2ccccc2-c2ccccc2C)C1
C41H46
MolWeight538.82
TPSA0.0
logP11.34
QED0.16
SAscore3.46
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)636.92
???
Molecular Refractivity (MR)206.497
???
Volume636
???
Density1.001
???
pKa5.832
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot12
???
nRing9
???
MaxRing6
???
nHet0
???
fChar0
???
nRig45
???
Flexibility0.267
???
Stereo Centers5
???
TPSA0.0
???
logS-7.516
???
logP13.22
???
Medicinal Chemistry
QED0.128
???
SAscore4.294
???
SCscore4.089
???
Fsp30.306
???
NPscore0.799
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.978
???
MDCK Permeability-6.3e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%++
???
F30%++
???
Distribution
PPB86.631%
???
VD0.308
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.246
???
T1/20.983
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.6
???
IGC502.411
???
LC50FM6.042
???
LC50DM5.444
???
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---
???