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CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Optimized 10
CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1
C17H27N5O5S
MolWeight413.17
TPSA145.78
logP0.4
QED0.31
SAscore3.93
Similarity0.77
CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)C(O)C3O)c2c1-c1ccccc1
C23H31N4O7PS
MolWeight538.17
TPSA159.19
logP3.03
QED0.19
SAscore4.14
Similarity0.64
CSc1nc(NCCC(C)C)c2ncn([C@@H]3O[C@H](C4CC4)[C@H]3O)c2n1
C17H25N5O2S
MolWeight363.17
TPSA85.09
logP2.6
QED0.58
SAscore3.78
Similarity0.63
CSc1nc(NCCC(C)C)c2ncn([C@@H]3CN(COP(=O)(O)O)C3=O)c2n1
C15H23N6O5PS
MolWeight430.12
TPSA142.7
logP1.28
QED0.23
SAscore3.7
Similarity0.61
CSc1nc(NCCC(C)C)c2ncn([C@@H]3C[C@@H](O)[C@H]3O)c2n1
C15H23N5O2S
MolWeight337.16
TPSA96.09
logP1.58
QED0.54
SAscore3.73
Similarity0.6
CSc1nc(NCCC(C)C)c2ncn([C@H]3[CH][C@H](O)[C@@H](CO)O3)c2n1
C16H24N5O3S
MolWeight366.16
TPSA105.32
logP0.72
QED0.5
SAscore4.15
Similarity0.6
CSc1nc(NCCC(C)C)c2ncn([C@H]3CCC(=O)N(COP(=O)(O)O)C3)c2n1
C17H27N6O5PS
MolWeight458.15
TPSA142.7
logP2.45
QED0.29
SAscore3.65
Similarity0.57
CSc1nc(NCCC(C)C)c2ncn([C@@H]3C[C@H](O)CC(=O)O3)c2n1
C16H23N5O3S
MolWeight365.15
TPSA102.16
logP1.97
QED0.46
SAscore3.69
Similarity0.54
CSC1=NC(NCCC(C)C)=C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]3O)C12
C15H25N4O6PS
MolWeight420.12
TPSA136.21
logP0.68
QED0.41
SAscore4.94
Similarity0.53
CCc1oc(COP(=O)(O)O)cc1-n1cnc2c(NCCC(C)C)nc(SC)nc21
C18H26N5O5PS
MolWeight455.14
TPSA135.53
logP4.18
QED0.24
SAscore3.32
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)463.45
???
Molecular Refractivity (MR)108.968
???
Volume386
???
Density1.201
???
pKa4.684
???
Check Acidacid
???
nHA11
???
nHD5
???
nRot9
???
nRing3
???
MaxRing9
???
nHet14
???
fChar0
???
nRig16
???
Flexibility0.562
???
Stereo Centers4
???
TPSA172.08
???
logS-3.106
???
logP0.735
???
Medicinal Chemistry
QED0.201
???
SAscore4.007
???
SCscore3.582
???
Fsp30.688
???
NPscore0.341
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.275
???
MDCK Permeability-5.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%+++
???
F30%++
???
Distribution
PPB74.045%
???
VD1.515
???
BBB Penetration---
???
Fu10.933%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.789
???
T1/20.74
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity++
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.337
???
IGC502.254
???
LC50FM4.691
???
LC50DM6.681
???
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 Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???