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N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
Optimized 10
Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
C15H12BNO3
MolWeight265.09
TPSA62.48
logP2.29
QED0.84
SAscore2.77
Similarity0.77
N#Cc1ccc(OC2=CC=C(Oc3ccc4c(c3)COB4O)C2)cc1C#N
C20H13BN2O4
MolWeight356.1
TPSA95.5
logP2.39
QED0.84
SAscore3.48
Similarity0.75
N#Cc1ccc(Oc2ccc3c(n2)COB3O)cc1C#N
C14H8BN3O3
MolWeight277.07
TPSA99.16
logP0.77
QED0.82
SAscore3.26
Similarity0.69
N#Cc1ccc(Oc2ccc3c(c2)COB(O)C3C(=O)O)cc1C#N
C17H11BN2O5
MolWeight334.08
TPSA123.57
logP1.41
QED0.82
SAscore3.69
Similarity0.69
N#Cc1ccc(Oc2ccc3c(c2)CON3N)cc1C#N
C15H10N4O2
MolWeight278.08
TPSA95.3
logP1.81
QED0.85
SAscore2.95
Similarity0.67
N#Cc1ccc(Oc2ccc3c(c2)COB3c2ccncc2)cc1C#N
C20H12BN3O2
MolWeight337.1
TPSA78.93
logP1.81
QED0.69
SAscore3.12
Similarity0.66
N#Cc1ccc(-c2cccc(Oc3ccc4c(c3)COB4O)c2O)cc1C#N
C21H13BN2O4
MolWeight368.1
TPSA106.5
logP2.88
QED0.69
SAscore2.95
Similarity0.65
N#Cc1ccc(Oc2ccc3c(c2)COB3C2CC2)cc1C(O)C#N
C19H15BN2O3
MolWeight330.12
TPSA86.27
logP2.84
QED0.69
SAscore3.93
Similarity0.6
N#CN=C(O)c1cc(Oc2ccc3c(c2)COB(O)O3)ccc1C#N
C16H10BN3O5
MolWeight335.07
TPSA128.09
logP1.81
QED0.38
SAscore3.49
Similarity0.56
N#Cc1ccc(Oc2ccc3c(c2)COC3C(=O)O)cc1CO
C17H13NO5
MolWeight311.08
TPSA99.78
logP2.57
QED0.9
SAscore3.15
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)276.06
???
Molecular Refractivity (MR)74.784
???
Volume240
???
Density1.15
???
pKa6.921
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot2
???
nRing3
???
MaxRing9
???
nHet6
???
fChar0
???
nRig18
???
Flexibility0.111
???
Stereo Centers0
???
TPSA86.27
???
logS-3.339
???
logP1.44
???
Medicinal Chemistry
QED0.838
???
SAscore2.894
???
SCscore3.322
???
Fsp30.067
???
NPscore-0.599
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.964
???
MDCK Permeability5.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB43.950%
???
VD0.802
???
BBB Penetration---
???
Fu42.757%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL1.244
???
T1/20.419
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.994
???
IGC50-0.144
???
LC50FM3.893
???
LC50DM9.577
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???