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O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
Optimized 10
O=C(CO)NCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
C16H18N6O3
MolWeight342.14
TPSA124.93
logP0.02
QED0.46
SAscore2.48
Similarity0.77
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCOOC1N=C1O
C17H18N6O4
MolWeight370.14
TPSA126.65
logP1.52
QED0.3
SAscore3.47
Similarity0.73
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCc1cccs1
C19H19N5OS
MolWeight365.13
TPSA75.6
logP3.73
QED0.49
SAscore2.46
Similarity0.72
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2Cc1cn(CCCCCO)cn1
C20H23N7O2
MolWeight393.19
TPSA113.65
logP1.55
QED0.38
SAscore2.76
Similarity0.71
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCOOCC1CCC1
C20H25N5O3
MolWeight383.2
TPSA94.06
logP3.39
QED0.32
SAscore2.75
Similarity0.68
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCOOC1NC=CN1
C18H21N7O3
MolWeight383.17
TPSA118.12
logP0.93
QED0.25
SAscore3.36
Similarity0.67
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2-c1nc[nH]c1CCCCO
C18H19N7O2
MolWeight365.16
TPSA124.51
logP1.48
QED0.37
SAscore2.95
Similarity0.66
O=c1[nH]c(-c2ccccc2F)nc2c1ncn2CCCCO
C15H15FN4O2
MolWeight302.12
TPSA83.8
logP1.57
QED0.7
SAscore2.4
Similarity0.65
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCOOC1CCCCN1
C20H26N6O3
MolWeight398.21
TPSA106.09
logP2.34
QED0.29
SAscore3.45
Similarity0.65
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCc1ccsc1
C17H15N5OS
MolWeight337.1
TPSA75.6
logP2.96
QED0.59
SAscore2.5
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)299.33
???
Molecular Refractivity (MR)84.193
???
Volume267
???
Density1.121
???
pKa8.156
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot6
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers0
???
TPSA95.83
???
logS-3.721
???
logP1.636
???
Medicinal Chemistry
QED0.601
???
SAscore2.381
???
SCscore3.759
???
Fsp30.267
???
NPscore-0.982
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.548
???
MDCK Permeability8.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB66.679%
???
VD2.539
???
BBB Penetration++
???
Fu37.306%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.583
???
T1/20.052
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.278
???
IGC500.698
???
LC50FM4.525
???
LC50DM8.592
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???