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NC(N)=NCCc1ccc(B2OC[C@@H](CO)O2)cc1
NC(N)=NCCc1ccc(B2OC[C@@H](CO)O2)cc1
Optimized 10
NC(N)=NCCc1ccc(B2CCO[C@H](CO)CO2)cc1
C14H22BN3O3
MolWeight291.18
TPSA103.09
logP-0.38
QED0.37
SAscore3.89
Similarity0.7
NC(N)=NCCc1ccc(B2OC[C@@H](Cc3ccccc3)O2)cc1
C18H22BN3O2
MolWeight323.18
TPSA82.86
logP1.45
QED0.47
SAscore3.24
Similarity0.65
NC(N)=NCCc1ccc(B2OCC(C3CC[C@@H](CO)O3)CO2)cc1
C17H26BN3O4
MolWeight347.2
TPSA112.32
logP0.22
QED0.36
SAscore4.01
Similarity0.64
NC(N)=NCCc1ccc(B2OCCO2)cc1
C11H16BN3O2
MolWeight233.13
TPSA82.86
logP-0.3
QED0.41
SAscore3.0
Similarity0.63
NC(N)=NCCc1ccc(-c2ccc(B3OC[C@@H](CO)OO3)cc2)cc1
C18H22BN3O4
MolWeight355.17
TPSA112.32
logP0.64
QED0.3
SAscore3.56
Similarity0.63
NC(N)=NCCc1ccc(B2OC[C@@H](CO)N(CCO)CO2)cc1
C15H25BN4O4
MolWeight336.2
TPSA126.56
logP-0.89
QED0.25
SAscore3.84
Similarity0.63
NC(N)=NCCc1ccc(B2C=C(Cl)[C@H](CO)CO2)cc1
C14H19BClN3O2
MolWeight307.13
TPSA93.86
logP0.42
QED0.41
SAscore4.07
Similarity0.61
NC(N)=NCCc1ccc([C@H]2OC[C@@H](CO)O2)cc1
C13H19N3O3
MolWeight265.14
TPSA103.09
logP0.01
QED0.51
SAscore3.19
Similarity0.61
N#CCCc1ccc(-c2cc(B3OC[C@@H](CO)O3)ccc2CCN=C(N)N)cc1
C21H25BN4O3
MolWeight392.2
TPSA126.88
logP0.75
QED0.35
SAscore3.64
Similarity0.59
NC(N)=NCCc1ccc(Oc2ccc(B3OC[C@@H](CO)C(O)O3)cc2)cc1
C19H24BN3O5
MolWeight385.18
TPSA132.55
logP0.55
QED0.3
SAscore3.72
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)263.11
???
Molecular Refractivity (MR)74.122
???
Volume247
???
Density1.065
???
pKa9.946
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot5
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.417
???
Stereo Centers1
???
TPSA103.09
???
logS-1.226
???
logP-1.395
???
Medicinal Chemistry
QED0.344
???
SAscore3.575
???
SCscore3.026
???
Fsp30.417
???
NPscore0.753
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.275
???
MDCK Permeability-4.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB32.262%
???
VD1.788
???
BBB Penetration--
???
Fu95.428%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.521
???
T1/20.003
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.386
???
IGC500.003
???
LC50FM3.771
???
LC50DM8.812
???
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---
???