BackBack |Pangu Molecule Optimizer
Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
Optimized 10
Cc1cc(Nc2ccc(C)c(CO)c2NS(=O)(=O)C2CC2)nc(N2CCN(C)CC2)n1
C21H30N6O3S
MolWeight446.58
TPSA110.69
logP1.99
QED0.59
SAscore2.86
Similarity0.35
Cc1cc(NC(=O)NCC2=C(C3CCN(C)CC3)N=C(O)C3(CCCC3=O)C2)nc(N2CCC(C)(C)CC2)n1
C29H43N7O3
MolWeight537.71
TPSA123.05
logP4.23
QED0.51
SAscore4.38
Similarity0.35
CCn1nc2nc(NC(=O)c3ccc(N4CCC(F)(F)CC4CCO)c4c3CC4)cc-2cc1C
C25H29F2N5O2
MolWeight469.54
TPSA83.28
logP4.05
QED0.57
SAscore3.67
Similarity0.35
Cc1cc(C(=O)Nc2ccc(C)c(N3CCC(O)(CC(F)(F)F)CC3)c2)cc(N2CCNC2=O)n1
C24H28F3N5O3
MolWeight491.51
TPSA97.8
logP3.76
QED0.59
SAscore3.02
Similarity0.35
O=C(c1ccc(NS(=O)(=O)CC(F)F)c(N2CCOCC2)c1)N1CCC2(CCCCC2)CC1
C23H33F2N3O4S
MolWeight485.6
TPSA78.95
logP3.72
QED0.67
SAscore3.25
Similarity0.34
Cc1cccc(NC(=O)C2=CC3=C(CC2)C(NCCO)(N2CCC(F)(F)CC2)C3)c1-n1cncn1
C25H30F2N6O2
MolWeight484.55
TPSA95.31
logP2.94
QED0.56
SAscore4.16
Similarity0.32
Cc1nc(N2CCC(F)CC2)ncc1NC(=O)c1cc(F)ccc1N1CCC(CC2=NOC2=O)CC1
C25H28F2N6O3
MolWeight498.53
TPSA100.02
logP3.63
QED0.61
SAscore3.15
Similarity0.31
Cc1cc(C(=O)N2CCC=C(NC(=O)C34CCN(C3)C43CC3)C2)nc(NC2CCC(F)(F)CC2)n1
C25H32F2N6O2
MolWeight486.57
TPSA90.46
logP2.86
QED0.67
SAscore5.55
Similarity0.31
Cc1cc(CNC(=O)CCN2CCC(C)(CCNCC(F)F)CC2)nc(N2CCC3(CCC3)CC2=O)n1
C27H42F2N6O2
MolWeight520.67
TPSA90.46
logP3.44
QED0.43
SAscore3.75
Similarity0.31
CCC=CC(=NCCN1CCC2(CC1)CC2)NC(=O)c1ccc(N2CCC(O)CC2)c2c1CCCC2
C30H44N4O2
MolWeight492.71
TPSA68.17
logP4.5
QED0.43
SAscore3.73
Similarity0.29
Total 285612 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)564.66
???
Molecular Refractivity (MR)145.167
???
Volume491
???
Density1.15
???
pKa5.629
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot8
???
nRing5
???
MaxRing6
???
nHet13
???
fChar0
???
nRig30
???
Flexibility0.267
???
Stereo Centers0
???
TPSA127.76
???
logS-5.166
???
logP3.387
???
Medicinal Chemistry
QED0.445
???
SAscore3.563
???
SCscore4.99
???
Fsp30.577
???
NPscore-1.367
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.679
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.016%
???
VD1.161
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL2.124
???
T1/20.367
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.165
???
IGC501.712
???
LC50FM5.94
???
LC50DM6.08
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???