BackBack |Pangu Molecule Optimizer
CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
Optimized 10
CC(C)CC(NC(=O)CC1=CC=C(O)C1)C(=O)NC(CO)C(=O)NCCCc1ccccc1
C25H35N3O5
MolWeight457.26
TPSA127.76
logP2.12
QED0.29
SAscore3.41
Similarity0.26
CC(C)CC(NC(=O)Cc1cnc(O)[nH]1)C(=O)NC(CO)C(=O)NC1CCc2ccccc21
C23H31N5O5
MolWeight457.23
TPSA156.44
logP1.23
QED0.3
SAscore3.65
Similarity0.26
CC(C)CC(NC(=O)CCC(N)=O)C(=O)NCC(=O)NC(CO)C1=CNc2ccccc2C12CCCC2
C27H39N5O5
MolWeight513.3
TPSA162.65
logP1.37
QED0.25
SAscore4.2
Similarity0.26
CC(C)CC(NC(=O)c1cc[nH]c1)C(=O)NC(CO)Cc1c[nH]c2ccccc12
C22H28N4O3
MolWeight396.22
TPSA110.01
logP1.91
QED0.38
SAscore3.22
Similarity0.26
CC(C)CC(NC(=O)c1cc[nH]c1)C(=O)NCC(=O)NC1CCCC(c2ccc(O)cc2)C1O
C25H34N4O5
MolWeight470.25
TPSA143.55
logP2.26
QED0.33
SAscore3.8
Similarity0.25
CC(C)CC(NC(=O)c1cc[nH]c1)C(=O)NCC(=O)NC(CO)C1CCc2ccccc21
C24H32N4O4
MolWeight440.24
TPSA123.32
logP1.61
QED0.38
SAscore3.66
Similarity0.25
CC(C)CC(NC(=O)Cc1cnc(N)[nH]1)C(=O)NC(CO)C(=O)N1CCCC1C1CC1
C21H34N6O4
MolWeight434.26
TPSA153.44
logP0.52
QED0.35
SAscore3.65
Similarity0.25
CC(C)CC(NC(=O)c1cc[nH]c1)C(=O)NCC(=O)NC(CO)c1ccc(C2CCCCC2)c2c1CCC2
C30H42N4O4
MolWeight522.32
TPSA123.32
logP3.66
QED0.31
SAscore3.68
Similarity0.24
CC(C)CC(NC(=O)Cc1ccc(O)[nH]1)C(=O)NC(CO)C1CCC1c1ccccc1
C24H33N3O4
MolWeight427.25
TPSA114.45
logP2.81
QED0.4
SAscore3.99
Similarity0.23
CC(C)CC(NC(=O)CNC(=O)C1CC1)C(=O)NC(CO)CCc1cc[nH]c1
C20H32N4O4
MolWeight392.24
TPSA123.32
logP0.53
QED0.35
SAscore3.32
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1182.31
???
Molecular Refractivity (MR)305.255
???
Volume1065
???
Density1.11
???
pKa7.188
???
Check Acidbase
???
nHA15
???
nHD16
???
nRot31
???
nRing6
???
MaxRing9
???
nHet30
???
fChar0
???
nRig43
???
Flexibility0.721
???
Stereo Centers8
???
TPSA474.63
???
logS-1.806
???
logP-4.387
???
Medicinal Chemistry
QED0.013
???
SAscore5.724
???
SCscore5.0
???
Fsp30.473
???
NPscore-0.049
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.593
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB49.373%
???
VD0.563
???
BBB Penetration--
???
Fu12.673%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL3.302
???
T1/20.002
???
Toxicity
hERG Blockers+++
???
H-HT+++
???
DILI--
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.509
???
IGC501.402
???
LC50FM4.968
???
LC50DM2.865
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???