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COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
Optimized 10
COc1cc2ncnc(N3CC[C@@H](Oc4ncc5ccccc5n4)C3)c2cc1OC
C22H21N5O3
MolWeight403.16
TPSA82.49
logP3.28
QED0.5
SAscore2.98
Similarity0.8
COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3=O)c2cc1OC
C22H19N5O4
MolWeight417.14
TPSA99.56
logP2.56
QED0.49
SAscore3.13
Similarity0.76
COc1cc2ncnc(N3CCC(Oc4ccccc4CO)C3)c2cc1OC
C21H23N3O4
MolWeight381.17
TPSA76.94
logP2.81
QED0.7
SAscore2.78
Similarity0.69
COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5c4)C3)c2cc1C
C23H22N4O2
MolWeight386.17
TPSA60.37
logP3.96
QED0.53
SAscore2.88
Similarity0.66
COc1cc2ncnc(N3CC[C@@H]4Oc5cnc6ccccc6c5C4C3)c2cc1OC
C24H22N4O3
MolWeight414.17
TPSA69.6
logP3.55
QED0.5
SAscore3.41
Similarity0.66
COC1=Cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2OC1
C20H19N5O3
MolWeight377.15
TPSA82.49
logP2.5
QED0.69
SAscore3.56
Similarity0.63
COc1cc2ncnc(N3CC[C@@H](Oc4cnccc4CO)C3)c2cc1OC
C20H22N4O4
MolWeight382.16
TPSA89.83
logP2.03
QED0.69
SAscore3.01
Similarity0.62
COc1cc2ncnc(N3CC[C@@H](Oc4cc(-c5cnccccco5)n[nH]4)C3)c2cc1OC
C24H24N6O4
MolWeight460.19
TPSA111.42
logP3.55
QED0.46
SAscore3.87
Similarity0.59
COc1cc2ncnc(N3CC[C@@H](Oc4cccccc(F)nnc4)C3)c2cc1OCC#N
C23H21FN6O3
MolWeight448.17
TPSA106.28
logP3.06
QED0.56
SAscore3.71
Similarity0.59
COC=Cc1nc(Cl)c(N2CC[C@@H](Oc3cnc4ccccc4n3)C2)cc1OC
C21H21ClN4O3
MolWeight412.13
TPSA69.6
logP3.71
QED0.45
SAscore3.46
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)403.44
???
Molecular Refractivity (MR)113.426
???
Volume353
???
Density1.143
???
pKa5.68
???
Check Acidbase
???
nHA8
???
nHD0
???
nRot5
???
nRing5
???
MaxRing10
???
nHet8
???
fChar0
???
nRig27
???
Flexibility0.185
???
Stereo Centers1
???
TPSA82.49
???
logS-5.375
???
logP3.248
???
Medicinal Chemistry
QED0.502
???
SAscore2.915
???
SCscore4.322
???
Fsp30.273
???
NPscore-1.038
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.611
???
MDCK Permeability9.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.708%
???
VD2.642
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL0.697
???
T1/20.621
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.255
???
IGC502.387
???
LC50FM5.557
???
LC50DM7.534
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???