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CCCCC#Cc1nc(NC)c2ncn(C3OC(CO)C(O)C3O)c2n1
CCCCC#Cc1nc(NC)c2ncn(C3OC(CO)C(O)C3O)c2n1
Optimized 10
CCCCC#Cc1cc2c(ncn2C2OC(CO)C(O)C2O)c(NC)n1
C18H24N4O4
MolWeight360.41
TPSA112.66
logP0.63
QED0.46
SAscore4.12
Similarity0.74
CCCCC#Cc1nc(NC)c2ncn(CC3(O)CC(O)C3OC)c2n1
C18H25N5O3
MolWeight359.43
TPSA105.32
logP0.92
QED0.52
SAscore4.3
Similarity0.54
CCCCC#Cc1nc(NC2CCN(OC)CC2)c2ncn(C3CC3)c2n1
C20H28N6O
MolWeight368.49
TPSA68.1
logP3.14
QED0.62
SAscore3.07
Similarity0.44
CCCCC#Cc1nc(CCl)c2ncn(C3COC(CO)(CF)C3)c2n1
C18H22ClFN4O2
MolWeight380.85
TPSA73.06
logP2.77
QED0.47
SAscore4.42
Similarity0.43
CCCCC#Cc1nc(C2CC2)c2ncn(CCC3CC(B(O)O)C3)c2n1
C20H27BN4O2
MolWeight366.27
TPSA84.06
logP2.89
QED0.45
SAscore3.52
Similarity0.39
CCCCC#Cc1cc(NC)c2ncn(COC(CO)C(O)CO)c2n1
C18H26N4O4
MolWeight362.43
TPSA112.66
logP0.7
QED0.38
SAscore4.04
Similarity0.36
CCCCC#CC1=C(NC)c2ncn(-c3ccc(CO)s3)c2C(O)C1O
C19H23N3O3S
MolWeight373.48
TPSA90.54
logP1.96
QED0.47
SAscore4.4
Similarity0.35
CCCCC#Cc1cc(NC)c2ncn(C3(CO)CCOC3(C)C)c2n1
C20H28N4O2
MolWeight356.47
TPSA72.2
logP2.9
QED0.64
SAscore4.21
Similarity0.35
CCCCC=CC#CCCCC1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C1
C20H33NO4
MolWeight351.49
TPSA73.16
logP1.67
QED0.46
SAscore4.25
Similarity0.35
CCCCNC(=O)c1nncn1C1OC(CO)C(O)C1c1ccc(O)cc1
C18H24N4O5
MolWeight376.41
TPSA129.73
logP0.55
QED0.52
SAscore3.91
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)361.4
???
Molecular Refractivity (MR)94.282
???
Volume326
???
Density1.109
???
pKa5.54
???
Check Acidbase
???
nHA9
???
nHD4
???
nRot5
???
nRing3
???
MaxRing9
???
nHet9
???
fChar0
???
nRig16
???
Flexibility0.312
???
Stereo Centers4
???
TPSA125.55
???
logS-3.25
???
logP0.021
???
Medicinal Chemistry
QED0.434
???
SAscore3.964
???
SCscore3.768
???
Fsp30.588
???
NPscore0.976
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.081
???
MDCK Permeability8.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB49.369%
???
VD3.758
???
BBB Penetration-
???
Fu37.956%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.697
???
T1/20.449
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI--
???
AMES Toxicity++
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.283
???
IGC501.84
???
LC50FM4.776
???
LC50DM8.25
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???