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Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
Optimized 10
Nc1nc2c(cc1Cl)ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
C11H16ClN4O12P3
MolWeight523.97
TPSA246.01
logP0.29
QED0.26
SAscore4.51
Similarity0.71
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)Oc3ccc(Cl)cc3F)O2)c(=O)[nH]1
C16H16ClFN5O7P
MolWeight475.05
TPSA174.81
logP1.03
QED0.38
SAscore4.06
Similarity0.56
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](OP(=O)(O)c3ccccc3)O2)c(=O)[nH]1
C15H16N5O6P
MolWeight393.08
TPSA165.58
logP-0.76
QED0.44
SAscore4.15
Similarity0.46
CCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3sc(N)nc32)C[C@@H]1O
C13H21N4O6PS
MolWeight392.09
TPSA141.95
logP0.89
QED0.45
SAscore4.17
Similarity0.43
Cc1cc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)(O)OC(=O)O)C1=O
C14H17N4O8P
MolWeight400.08
TPSA187.09
logP-0.41
QED0.52
SAscore4.56
Similarity0.38
Nc1nc2c(ncn2[CH]C[C@H](O)[C@H](O)COP(=O)(O)O[PH](=O)O)c(=O)[nH]1
C10H16N5O9P2
MolWeight412.04
TPSA223.11
logP-1.8
QED0.25
SAscore5.16
Similarity0.37
COP(=O)(O)OC[C@H]1O[C@@H](n2cncc2N=CN)C[C@@H]1O
C10H17N4O6P
MolWeight320.09
TPSA141.42
logP-0.79
QED0.38
SAscore4.67
Similarity0.36
Nc1nc2c(nc(O)n2C[C@H]2C[C@H](OP(=O)(O)O)C2)c(=O)[nH]1
C10H14N5O6P
MolWeight331.07
TPSA176.58
logP-0.84
QED0.45
SAscore3.4
Similarity0.35
Nc1nc2c(cc1Cl)ncn2[C@@H]1COC(COC(=O)OP(=O)(O)O)[C@@H](O)C1
C13H16ClN4O8P
MolWeight422.04
TPSA179.25
logP-0.43
QED0.4
SAscore4.29
Similarity0.34
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C3OP(=O)(O)O3)O2)c(=O)s1
C10H11N4O7PS
MolWeight362.01
TPSA159.02
logP-0.84
QED0.6
SAscore4.67
Similarity0.34
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)507.18
???
Molecular Refractivity (MR)96.912
???
Volume361
???
Density1.405
???
pKa5.399
???
Check Acidacid
???
nHA13
???
nHD7
???
nRot8
???
nRing3
???
MaxRing9
???
nHet21
???
fChar0
???
nRig19
???
Flexibility0.421
???
Stereo Centers5
???
TPSA278.87
???
logS-2.889
???
logP-1.307
???
Medicinal Chemistry
QED0.204
???
SAscore4.491
???
SCscore3.61
???
Fsp30.5
???
NPscore1.098
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.462
???
MDCK Permeability-5.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB49.761%
???
VD0.577
???
BBB Penetration-
???
Fu15.101%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.89
???
T1/20.753
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI---
???
AMES Toxicity+
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.215
???
IGC501.219
???
LC50FM4.319
???
LC50DM6.131
???
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---
???