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Nc1c(N)c2c(N)c(N)c3c(N)c(N)c4c(N)c(N)c5c(N)c(N)c6c(N)c(N)c1c1c2c3c4c5c61
Nc1c(N)c2c(N)c(N)c3c(N)c(N)c4c(N)c(N)c5c(N)c(N)c6c(N)c(N)c1c1c2c3c4c5c61
Optimized 10
NC(=O)c1c(N)c(N)c(N)c2c(N)c3c4c(N)c(N)c(c12)c3c1c(N)c(N)c(N)c(N)c1c4O
C21H23N11O2
MolWeight461.49
TPSA323.52
logP0.36
QED0.09
SAscore4.78
Similarity0.55
Cc1c(N)c2c(N)c(N)c3[nH]c(N)c(N)c4c(N)c5c(N)c(N)c(N)c(N)c5c(c1C)c2c3-4
C22H27N11
MolWeight445.54
TPSA275.99
logP2.02
QED0.12
SAscore3.9
Similarity0.48
CC1=C(N)C(N)=C2C(C)=C(N)c3c(N)c(N)c4c(N)c(N)c(N)c(N)c4c3C(N)=C2C(N)=C1
C22H29N11
MolWeight447.55
TPSA286.22
logP0.01
QED0.19
SAscore4.32
Similarity0.41
N#Cc1c(-c2c3c(N)c4c(N)c(N)c(N)c(C(=N)O)c4c2N3)cc2c(N)c(N)c(N)c(N)c2c1N
C22H22N12O
MolWeight470.5
TPSA314.08
logP1.71
QED0.1
SAscore4.84
Similarity0.38
Cc1c(N)c(N)c2c(N)c3c(N)nc(OCc4ccc(C#N)c(N)c4)c(N)c3c(N)c2c1N
C22H24N10O
MolWeight444.5
TPSA254.07
logP1.8
QED0.13
SAscore3.57
Similarity0.33
CC1=C(Cc2c(C#N)c(N)c(N)c3c(N)c(N)c(N)c(N)c23)C=C2C(C#N)=C(N)C(N)=C21
C22H22N10
MolWeight426.49
TPSA255.74
logP0.97
QED0.32
SAscore4.26
Similarity0.33
N#CC1=C(N)C(N)=C2C(N)=C(N)C3=C(C(N)=C(N)c4c(N)c(N)c5c(N)c(N)ccc5c4C=C3N)C12
C24H26N12
MolWeight482.56
TPSA310.01
logP-0.91
QED0.16
SAscore4.78
Similarity0.32
N#Cc1c2c(C3CC3)c(N)c(N)c3c4c(c(N)c(N)c(c1N)c4-2)C(N)=C(N)C(C(N)=O)=C(N)C=3N
C23H25N11O
MolWeight471.53
TPSA301.06
logP-1.31
QED0.2
SAscore4.15
Similarity0.31
C=C(Cl)C(N)=CC(C)=C1c2c(c(N)c(N)c3c(N)c(N)c(N)c(N)c23)C(N)=C(N)C1(C)C
C22H30ClN9
MolWeight456.0
TPSA234.18
logP2.33
QED0.18
SAscore4.35
Similarity0.31
C=C(C(=O)OC)c1c(N)c(N)c(N)c(N)c1C1=C(N)C2=c3c(N)c(N)c(C)c(N)c3=C(N)C2=C1C
C24H29N9O2
MolWeight475.56
TPSA260.48
logP-0.81
QED0.15
SAscore4.22
Similarity0.3
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)480.54
???
Molecular Refractivity (MR)157.985
???
Volume397
???
Density1.21
???
pKa4.851
???
Check Acidbase
???
nHA12
???
nHD12
???
nRot0
???
nRing7
???
MaxRing18
???
nHet12
???
fChar0
???
nRig30
???
Flexibility0.0
???
Stereo Centers0
???
TPSA312.24
???
logS-5.992
???
logP1.906
???
Medicinal Chemistry
QED0.084
???
SAscore2.978
???
SCscore2.005
???
Fsp30.0
???
NPscore0.078
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.755
???
MDCK Permeability-5.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%+++
???
F30%---
???
Distribution
PPB100.000%
???
VD1.534
???
BBB Penetration---
???
Fu37.016%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.568
???
T1/20.816
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors-0.089
???
IGC502.316
???
LC50FM4.997
???
LC50DM5.605
???
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 Rule9 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor+
???