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N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
Optimized 10
N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c(=O)c3n2)CC1
C24H31N7O
MolWeight433.26
TPSA110.75
logP3.77
QED0.54
SAscore2.7
Similarity0.85
N=c1nc2c(ncn2C2CCCC2)c(NCc2ccccc2)nc1N[C@H]1CC[C@H](N)CC1
C24H32N8
MolWeight432.27
TPSA117.53
logP3.73
QED0.47
SAscore2.87
Similarity0.85
CN1CCC(n2cnc3c(NCc4ccccc4)nc(N[C@H]4CC[C@H](N)CC4)nc32)CC1
C24H34N8
MolWeight434.29
TPSA96.92
logP3.35
QED0.55
SAscore2.62
Similarity0.83
N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn([C@@H]4CCC4=O)c3n2)CC1
C22H27N7O
MolWeight405.23
TPSA110.75
logP3.05
QED0.58
SAscore3.14
Similarity0.77
C[n+]1c(N[C@H]2CC[C@H](N)CC2)nc(NCc2ccccc2)c2ncn(C3CCCC3)c21
C24H34N7+
MolWeight420.29
TPSA84.67
logP3.66
QED0.53
SAscore3.08
Similarity0.76
N[C@H]1CC[C@H](NC2=NC(NCc3ccccc3)=c3ncn(C4CCCC4)c3=NC=C2)CC1
C25H33N7
MolWeight431.28
TPSA92.62
logP2.52
QED0.68
SAscore3.4
Similarity0.66
CS(=O)(=O)N1Cc2nc(N[C@H]3CC[C@H](N)CC3)nc(NCc3ccccc3)cnc1n2C1CCCC1
C25H36N8O2S
MolWeight512.27
TPSA131.06
logP3.82
QED0.51
SAscore4.17
Similarity0.62
O=c1nc2c(ncn2C2CCCC2)c(NCc2ccccc2)nc1N[C@@H]1CC[CH]N1
C22H26N7O
MolWeight404.22
TPSA96.76
logP2.71
QED0.58
SAscore3.59
Similarity0.62
N[C@@H]1CC[C@H]2Nc3nc(NCc4ccccc4)c4ncn(C5CCCC5)c4c3C2C1
C24H30N6
MolWeight402.25
TPSA80.79
logP4.42
QED0.6
SAscore3.89
Similarity0.6
N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3cnn(CCF)c3n2)CC1
C20H26FN7
MolWeight383.22
TPSA93.68
logP3.26
QED0.58
SAscore2.62
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)405.55
???
Molecular Refractivity (MR)120.451
???
Volume386
???
Density1.051
???
pKa5.707
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot6
???
nRing5
???
MaxRing9
???
nHet7
???
fChar0
???
nRig27
???
Flexibility0.222
???
Stereo Centers0
???
TPSA93.68
???
logS-5.48
???
logP4.235
???
Medicinal Chemistry
QED0.568
???
SAscore2.517
???
SCscore4.097
???
Fsp30.522
???
NPscore-0.86
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.451
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.109%
???
VD6.19
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL1.198
???
T1/20.14
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.928
???
IGC502.25
???
LC50FM6.096
???
LC50DM7.533
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???