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CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Optimized 10
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)o2)o1
C17H24N4O3S
MolWeight364.16
TPSA93.19
logP2.79
QED0.79
SAscore3.14
Similarity0.73
CC(C)(C)c1cnc(CSc2cnc(NC(=O)N3CCNCC3)s2)o1
C16H23N5O2S2
MolWeight381.13
TPSA83.29
logP2.83
QED0.79
SAscore2.92
Similarity0.71
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(C4CC4)CC3)s2)o1
C20H28N4O2S2
MolWeight420.17
TPSA71.26
logP4.33
QED0.69
SAscore2.81
Similarity0.7
CC(C)(C)c1cnc(CSc2nnc(NC(=O)C3CCNCC3)o2)o1
C16H23N5O3S
MolWeight365.15
TPSA106.08
logP1.89
QED0.78
SAscore2.92
Similarity0.67
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3=C(NC4CCNCC4)CCCS3)s2)o1
C22H31N5O2S3
MolWeight493.16
TPSA92.08
logP4.01
QED0.48
SAscore3.45
Similarity0.65
CC(C)(C)Oc1ccc(CSc2cnc(NC(=O)C3CCNCC3)s2)[nH]1
C18H26N4O2S2
MolWeight394.15
TPSA79.04
logP3.66
QED0.65
SAscore3.19
Similarity0.63
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNC(=O)C3)sc2=O)o1
C18H22N4O4S2
MolWeight422.11
TPSA114.19
logP2.06
QED0.71
SAscore3.62
Similarity0.62
CC(C)(C)c1cnc(CSc2cnc(NC3CCOCC3)s2)o1
C16H23N3O2S2
MolWeight353.12
TPSA60.18
logP4.22
QED0.81
SAscore2.98
Similarity0.61
CC(C)(C)c1cnc(CSC2=CN=C(NC(=O)C3CCNC3)SC2)o1
C17H24N4O2S2
MolWeight380.13
TPSA79.52
logP1.93
QED0.84
SAscore4.0
Similarity0.6
CC(C)(C)c1cnc(CSc2cnc(NCCCO)s2)o1
C14H21N3O2S2
MolWeight327.11
TPSA71.18
logP3.84
QED0.6
SAscore2.93
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)380.54
???
Molecular Refractivity (MR)101.101
???
Volume337
???
Density1.129
???
pKa6.579
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot5
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig17
???
Flexibility0.294
???
Stereo Centers0
???
TPSA80.05
???
logS-4.098
???
logP3.659
???
Medicinal Chemistry
QED0.771
???
SAscore2.893
???
SCscore3.872
???
Fsp30.588
???
NPscore-1.677
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.249
???
MDCK Permeability7.9e-06
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.827%
???
VD2.628
???
BBB Penetration+
???
Fu7.199%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL0.744
???
T1/20.008
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI-
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.869
???
IGC500.998
???
LC50FM5.716
???
LC50DM7.907
???
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 Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???