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c1ccc(-c2cccc(-c3ccccc3)c2)cc1
c1ccc(-c2cccc(-c3ccccc3)c2)cc1
Optimized 10
c1ccc(C2=C(c3cccc(-c4ccccc4)c3)CC2)cc1
C22H18
MolWeight282.39
TPSA0.0
logP6.06
QED0.55
SAscore1.75
Similarity0.76
c1ccc(Nc2cccc(-c3ccccc3)c2)cc1
C18H15N
MolWeight245.33
TPSA12.03
logP5.1
QED0.68
SAscore1.37
Similarity0.71
c1ccc(COCOc2cccc(-c3ccccc3)c2)cc1
C20H18O2
MolWeight290.36
TPSA18.46
logP4.91
QED0.47
SAscore1.63
Similarity0.62
c1ccc(-c2ccc3c(c2)-c2cccc(-c4ccccc4)c2-3)cc1
C24H16
MolWeight304.39
TPSA0.0
logP6.67
QED0.34
SAscore1.76
Similarity0.62
c1ccc(C2=NOc3ccc(-c4ccccc4)cc3C2)cc1
C20H15NO
MolWeight285.35
TPSA21.59
logP4.69
QED0.67
SAscore2.14
Similarity0.6
CC1(c2ccccc2)CCC(c2cccc(-c3ccccc3)c2)C1
C24H24
MolWeight312.46
TPSA0.0
logP6.58
QED0.51
SAscore2.75
Similarity0.58
O=C1CC(c2ccccc2)CN1c1cccc(-c2ccccc2)c1
C22H19NO
MolWeight313.4
TPSA20.31
logP4.87
QED0.68
SAscore2.22
Similarity0.58
C1=C(c2ccccc2)C=C2c3cc(-c4ccccc4)cc(c3)C12
C23H16
MolWeight292.38
TPSA0.0
logP5.93
QED0.55
SAscore3.53
Similarity0.58
Nc1cccc(-c2ccccc2)cccc(C(=O)O)c1
C17H15NO2
MolWeight265.31
TPSA63.32
logP3.76
QED0.87
SAscore1.92
Similarity0.56
COC(c1ccccc1)c1cc(-c2ccccc2)ccn1
C19H17NO
MolWeight275.35
TPSA22.12
logP4.48
QED0.7
SAscore2.37
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)230.31
???
Molecular Refractivity (MR)77.314
???
Volume223
???
Density1.033
???
pKa4.959
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing3
???
MaxRing6
???
nHet0
???
fChar0
???
nRig18
???
Flexibility0.111
???
Stereo Centers0
???
TPSA0.0
???
logS-5.81
???
logP5.021
???
Medicinal Chemistry
QED0.579
???
SAscore1.027
???
SCscore2.621
???
Fsp30.0
???
NPscore-0.324
???
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 Permeability1.893
???
MDCK Permeability6.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD10.986
???
BBB Penetration+
???
Fu0.712%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.91
???
T1/20.07
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.856
???
IGC502.153
???
LC50FM6.106
???
LC50DM8.884
???
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---
???