BackBack |Pangu Molecule Optimizer
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C1CO
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C1CO
Optimized 10
C=CC=C1C(CO)=Nc2c(nc(N)[nH]c2=O)N[C@@]1(C)CCc1ccccc1
C20H23N5O2
MolWeight365.19
TPSA116.39
logP2.31
QED0.65
SAscore3.97
Similarity0.74
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C(CO)C1=NC1CC1
C20H24N6O2
MolWeight380.2
TPSA128.75
logP1.81
QED0.63
SAscore3.91
Similarity0.71
C[C@@]1(CCc2ccccc2)Nc2nc(N)nc(O)c2N=C1CO
C16H19N5O2
MolWeight313.15
TPSA116.65
logP1.54
QED0.68
SAscore3.64
Similarity0.71
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2C=C1CO
C17H20N4O2
MolWeight312.16
TPSA104.03
logP0.98
QED0.69
SAscore3.58
Similarity0.71
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C(CO)C12C=CC=C2
C21H23N5O2
MolWeight377.19
TPSA116.39
logP2.14
QED0.65
SAscore4.62
Similarity0.71
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c21
C14H16N4O
MolWeight256.13
TPSA83.8
logP1.49
QED0.78
SAscore3.2
Similarity0.7
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C1c1ccc(CO)cc1
C22H23N5O2
MolWeight389.19
TPSA116.39
logP2.5
QED0.54
SAscore3.38
Similarity0.68
CC1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N(CO)C1=O
C16H19N5O3
MolWeight329.15
TPSA124.34
logP0.63
QED0.65
SAscore3.37
Similarity0.67
C[C@]1(CCc2ccccc2)C=CC=CC(CO)=Nc2c(nc(N)[nH]c2=O)N1
C20H23N5O2
MolWeight365.19
TPSA116.39
logP1.92
QED0.66
SAscore4.4
Similarity0.67
C[C@@]1(CCc2ccccc2)Nc2nc(N)[nH]c(=O)c2N=C1c1ccco1
C19H19N5O2
MolWeight349.15
TPSA109.3
logP2.45
QED0.67
SAscore3.55
Similarity0.67
Total 287282 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)313.36
???
Molecular Refractivity (MR)90.242
???
Volume282
???
Density1.111
???
pKa8.428
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot4
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.222
???
Stereo Centers1
???
TPSA116.39
???
logS-3.051
???
logP1.234
???
Medicinal Chemistry
QED0.677
???
SAscore3.632
???
SCscore3.635
???
Fsp30.312
???
NPscore0.219
???
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 Permeability0.561
???
MDCK Permeability5.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.588%
???
VD2.644
???
BBB Penetration++
???
Fu28.529%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.663
???
T1/20.621
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.332
???
IGC500.945
???
LC50FM4.717
???
LC50DM9.684
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???