BackBack |Pangu Molecule Optimizer
CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C
CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C
Optimized 10
CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2CC1C2CCC(N)(C#N)C(=O)C1CCC1
C22H31F3N4O3
MolWeight456.51
TPSA116.29
logP2.3
QED0.61
SAscore5.38
Similarity0.42
CC(C)(C)C(NC(=O)C1N(CC2=CC(=O)CCC2C#N)C1(C)C)NC(=O)C(F)(F)F
C20H27F3N4O3
MolWeight428.46
TPSA102.07
logP2.04
QED0.52
SAscore4.74
Similarity0.4
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C(CNC(=O)c2nncs2)C(C)(C)C12CC2
C19H26F3N5O3S
MolWeight461.51
TPSA104.29
logP2.13
QED0.7
SAscore4.72
Similarity0.38
CC(C)C(=O)c1sccc1C(=O)N1CC2C=C(C(=O)NC(C#N)CC3CCNC3=O)C21
C22H24N4O4S
MolWeight440.53
TPSA119.37
logP1.5
QED0.62
SAscore4.7
Similarity0.37
CC1(C)C(NC(=O)C(F)(F)F)=C(C#N)C(=O)N1C(=O)C(=O)NC(C#N)CC1CCSC1
C18H18F3N5O4S
MolWeight457.43
TPSA143.16
logP0.74
QED0.59
SAscore4.58
Similarity0.36
CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC(c2cc(C3CC3)cc3c2NC(=O)C3)CC1=O
C23H26F3N3O4
MolWeight465.47
TPSA95.58
logP2.99
QED0.71
SAscore4.01
Similarity0.34
CC(C)(C)C(NC(=O)C(F)(F)C#N)C(=O)N1CC(NC(=O)c2occc2C2CCC3CC32)C1
C23H28F2N4O4
MolWeight462.5
TPSA115.44
logP2.42
QED0.67
SAscore4.45
Similarity0.34
CN1CC[C@@H](COC(=O)C(CC2CC2)C(=O)NC(C(=O)N2CC(C#N)C2)C(C)(C)C)C1=O
C23H34N4O5
MolWeight446.55
TPSA119.81
logP0.94
QED0.44
SAscore4.12
Similarity0.33
CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC(C(=O)N2CCC2(C)N2CCCCC23CCC3)C1
C24H37F3N4O3
MolWeight486.58
TPSA72.96
logP2.9
QED0.66
SAscore4.56
Similarity0.33
CCC(C)(C)C(NC(=O)C(C#N)C(C)(C)C)C(=O)N1CC[C@@H](Cn2c(C(N)=O)c[nH]c2=O)C1(C)C
C25H40N6O4
MolWeight488.63
TPSA154.08
logP2.01
QED0.51
SAscore4.65
Similarity0.31
Total 287692 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)499.53
???
Molecular Refractivity (MR)116.98
???
Volume445
???
Density1.123
???
pKa6.36
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot6
???
nRing3
???
MaxRing6
???
nHet12
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers6
???
TPSA131.4
???
logS-4.229
???
logP1.097
???
Medicinal Chemistry
QED0.504
???
SAscore4.576
???
SCscore4.356
???
Fsp30.783
???
NPscore0.325
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.676
???
MDCK Permeability-4.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB64.927%
???
VD0.677
???
BBB Penetration-
???
Fu25.900%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL1.427
???
T1/20.272
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.514
???
IGC501.283
???
LC50FM6.17
???
LC50DM6.665
???
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 Rule2 alert(s)
???
NonBiodegradable Rule4 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???