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CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
Optimized 10
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1C
C27H31N5O3S
MolWeight505.21
TPSA105.98
logP4.94
QED0.39
SAscore2.68
Similarity0.8
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)N(C)c2ccc[nH]2)cc1
C24H28N6O
MolWeight416.23
TPSA78.84
logP3.65
QED0.49
SAscore2.94
Similarity0.62
CCc1nc2c(C)nc(C)n2c(=O)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2cccs2)cc1
C22H24N6O4S2
MolWeight500.13
TPSA127.46
logP2.23
QED0.4
SAscore2.87
Similarity0.56
CCc1nc2c(C)cc(C)cc2n1-c1ccc(CCNC(=O)P(C)(C)=O)cc1
C22H28N3O2P
MolWeight397.19
TPSA63.99
logP4.75
QED0.59
SAscore2.79
Similarity0.52
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN2CCN(C)C2=O)cc1
C22H27N5O
MolWeight377.22
TPSA54.26
logP3.59
QED0.68
SAscore2.67
Similarity0.51
CCc1nc2c(C)nc(C)cc2n1CCNC(=O)c1ccc(C)cc1
C20H24N4O
MolWeight336.2
TPSA59.81
logP3.19
QED0.78
SAscore2.27
Similarity0.5
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)S(C)(=O)=O)o1
C18H22N4O4S
MolWeight390.14
TPSA107.09
logP2.39
QED0.72
SAscore3.26
Similarity0.5
CCc1nc2c(C)nc(C)cc2n1CCc1ccc(N2C(=O)[C@@H]2C)cc1
C21H24N4O
MolWeight348.2
TPSA50.79
logP3.22
QED0.66
SAscore3.16
Similarity0.48
CCc1nc2c(C)nc(C)cc2n1CCC(=O)Nc1ccc(C)cc1
C20H24N4O
MolWeight336.2
TPSA59.81
logP3.53
QED0.77
SAscore2.24
Similarity0.47
CCC=Nc1c(C)nc(C)n1-c1ccc(CCNC(=O)NS(C)(=O)=O)cc1
C18H25N5O3S
MolWeight391.17
TPSA105.45
logP2.51
QED0.71
SAscore2.95
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)491.62
???
Molecular Refractivity (MR)136.32
???
Volume443
???
Density1.11
???
pKa3.921
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot7
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig25
???
Flexibility0.28
???
Stereo Centers0
???
TPSA105.98
???
logS-5.621
???
logP4.139
???
Medicinal Chemistry
QED0.404
???
SAscore2.57
???
SCscore4.987
???
Fsp30.269
???
NPscore-1.313
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.601
???
MDCK Permeability1.4e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.798%
???
VD0.218
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.324
???
T1/20.89
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.302
???
IGC502.457
???
LC50FM6.117
???
LC50DM6.029
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???