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Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
Optimized 10
CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
C12H20N5O11P3
MolWeight503.04
TPSA227.67
logP1.09
QED0.34
SAscore4.42
Similarity0.82
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C1
C11H18N5O10P3
MolWeight473.03
TPSA229.44
logP0.46
QED0.34
SAscore4.22
Similarity0.76
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)C2CC2)O1
C13H19N5O7P2
MolWeight419.08
TPSA171.91
logP0.93
QED0.56
SAscore4.42
Similarity0.71
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OC2CC2)O1
C13H18N5O5P
MolWeight355.1
TPSA134.61
logP0.62
QED0.74
SAscore3.88
Similarity0.63
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)Oc2c(F)cccc2Cl)O1
C16H16ClFN5O5P
MolWeight443.06
TPSA134.61
logP2.64
QED0.55
SAscore3.88
Similarity0.55
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[PH]2(=O)(O)OCCO2)O1
C12H18N5O6P
MolWeight359.1
TPSA143.84
logP-0.29
QED0.74
SAscore4.83
Similarity0.49
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[PH]2(=O)(O)CCOP(=O)(O)O2)O1
C12H19N5O8P2
MolWeight423.07
TPSA181.14
logP-0.31
QED0.58
SAscore5.18
Similarity0.49
Nc1ncnc2c1ncn2[CH]CC[CH]COP(=O)(O)OP(=O)(O)O
C10H15N5O7P2
MolWeight379.04
TPSA182.91
logP-0.8
QED0.35
SAscore4.24
Similarity0.48
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP2(=O)C=CC=CO2)O1
C14H16N5O4P
MolWeight349.09
TPSA114.38
logP1.57
QED0.84
SAscore4.68
Similarity0.48
C[Si](C)(OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)c1cccs1
C16H21N5O2SSi
MolWeight375.12
TPSA88.08
logP1.67
QED0.69
SAscore3.96
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)475.18
???
Molecular Refractivity (MR)92.696
???
Volume347
???
Density1.369
???
pKa4.906
???
Check Acidacid
???
nHA12
???
nHD5
???
nRot8
???
nRing3
???
MaxRing9
???
nHet19
???
fChar0
???
nRig18
???
Flexibility0.444
???
Stereo Centers4
???
TPSA238.67
???
logS-3.562
???
logP0.429
???
Medicinal Chemistry
QED0.325
???
SAscore4.279
???
SCscore4.212
???
Fsp30.5
???
NPscore1.112
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability-0.057
???
MDCK Permeability-5.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB68.338%
???
VD0.804
???
BBB Penetration--
???
Fu26.079%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL0.735
???
T1/20.723
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.293
???
IGC501.531
???
LC50FM4.577
???
LC50DM6.819
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor+
???