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N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
Optimized 10
N#CCc1cc(O)cc2cc(-c3ccc(O)nc3)oc12
C15H10N2O3
MolWeight266.07
TPSA90.28
logP2.4
QED0.74
SAscore3.01
Similarity0.73
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc1CC[C](O)C2
C20H18NO4
MolWeight336.12
TPSA97.62
logP3.28
QED0.77
SAscore4.38
Similarity0.62
N#CCc1cc(-c2ccc(O)cc2)cc2cc(-c3ccc(B(O)O)cc3)oc12
C22H16BNO4
MolWeight369.12
TPSA97.62
logP3.53
QED0.48
SAscore2.78
Similarity0.61
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)n(CCO)c12
C18H16N2O3
MolWeight308.12
TPSA89.41
logP2.5
QED0.69
SAscore2.78
Similarity0.61
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc1cc(O)c(=O)[nH]2
C19H14N2O5
MolWeight350.09
TPSA130.48
logP2.92
QED0.56
SAscore4.13
Similarity0.6
N#CCc1cc(O)cc2cc(-c3ccc(-c4ccc(O)cc4)nc3)oc(=O)c12
C22H14N2O4
MolWeight370.1
TPSA107.35
logP3.25
QED0.56
SAscore2.71
Similarity0.59
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)cc(C(=O)O)c12
C19H13NO4
MolWeight319.08
TPSA101.55
logP3.57
QED0.68
SAscore2.49
Similarity0.59
N#CCc1cc(O)ccoccc1N=CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
C26H20N2O5
MolWeight440.14
TPSA123.12
logP5.76
QED0.33
SAscore3.76
Similarity0.58
N#CCc1cc(O)cc2c3c(oc12)C=C(c1ccc(O)cc1)C[C@H](O)C3
C21H17NO4
MolWeight347.12
TPSA97.62
logP2.89
QED0.66
SAscore3.67
Similarity0.56
N#CCc1cc(O)cc2c1C(C1CC1)OC(c1ccc(O)cc1)=C2
C20H17NO3
MolWeight319.12
TPSA73.48
logP4.02
QED0.89
SAscore3.54
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)265.27
???
Molecular Refractivity (MR)74.297
???
Volume232
???
Density1.143
???
pKa6.199
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot2
???
nRing3
???
MaxRing9
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers0
???
TPSA77.39
???
logS-4.364
???
logP3.577
???
Medicinal Chemistry
QED0.742
???
SAscore2.549
???
SCscore3.537
???
Fsp30.062
???
NPscore0.67
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.269
???
MDCK Permeability2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.590%
???
VD2.957
???
BBB Penetration--
???
Fu14.699%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL1.832
???
T1/20.598
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.511
???
IGC502.177
???
LC50FM5.765
???
LC50DM10.537
???
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 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???