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CNC(=O)c1ccc2c(c1)nc(-c1cc(C)cs1)n2C(CC(=O)O)c1c(F)cccc1F
CNC(=O)c1ccc2c(c1)nc(-c1cc(C)cs1)n2C(CC(=O)O)c1c(F)cccc1F
Optimized 10
CNC(=O)c1ccc2c(c1)nc(-c1cc(C)cs1)n2CC(CC(=O)O)C1=CC(F)=C1
C22H20FN3O3S
MolWeight425.49
TPSA84.22
logP4.32
QED0.59
SAscore3.5
Similarity0.62
Cc1csc(-c2cc3cc(C(=O)O)ccc3n2[C@@H](CC(=O)O)c2ccccc2F)c1
C23H18FNO4S
MolWeight423.47
TPSA79.53
logP5.58
QED0.42
SAscore3.17
Similarity0.52
CNC(=O)c1ccc2c(c1)nc(S)n2C(CC(=O)O)c1ccccc1-c1cc(F)ccn1
C23H19FN4O3S
MolWeight450.5
TPSA97.11
logP3.95
QED0.39
SAscore3.34
Similarity0.5
CNC(=O)c1ccc2c(c1)nc(C(=O)OC)n2C(F)c1nc(-c2cc(F)cs2)cs1
C19H14F2N4O3S2
MolWeight448.48
TPSA86.11
logP4.02
QED0.47
SAscore3.6
Similarity0.45
CS(=O)(=O)c1ccc2c(c1)nc(-c1ccc(F)s1)n2[C@H](CC(=O)O)c1cccs1
C19H15FN2O4S3
MolWeight450.54
TPSA89.26
logP4.43
QED0.47
SAscore3.33
Similarity0.45
COC(=O)c1ccc2c(c1)nc(-c1cc(C)cs1)n2CC(CC(=O)O)C1CCCC1
C23H26N2O4S
MolWeight426.54
TPSA81.42
logP5.14
QED0.53
SAscore3.25
Similarity0.44
CNC(=O)c1ccc2c(c1)nc(C)n2Cc1c(CC(=O)O)c(C)cn1-c1ccc(C)cc1
C25H26N4O3
MolWeight430.51
TPSA89.15
logP3.79
QED0.49
SAscore2.67
Similarity0.42
CNC(=O)c1cc(-c2cccs2)n(C(CC(=O)O)c2c(F)cc(F)c3c2CCCC3)c1
C23H22F2N2O3S
MolWeight444.5
TPSA71.33
logP4.8
QED0.57
SAscore3.51
Similarity0.42
CNC(=O)c1ccc2c(c1)nc(CC(=O)O)n2C(C)Cc1csc(C(=O)OC)c1C
C21H23N3O5S
MolWeight429.5
TPSA110.52
logP2.98
QED0.56
SAscore3.29
Similarity0.41
CCNC(=O)c1ccc2c(c1)nc(-c1ccc(C)s1)n2-c1ccccc1C(O)=NCO
C23H22N4O3S
MolWeight434.52
TPSA99.74
logP4.07
QED0.32
SAscore2.81
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)455.49
???
Molecular Refractivity (MR)117.923
???
Volume376
???
Density1.211
???
pKa4.395
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot6
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig23
???
Flexibility0.261
???
Stereo Centers1
???
TPSA84.22
???
logS-5.575
???
logP4.775
???
Medicinal Chemistry
QED0.439
???
SAscore3.26
???
SCscore4.992
???
Fsp30.174
???
NPscore-1.287
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.568
???
MDCK Permeability2.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB84.651%
???
VD0.539
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.049
???
T1/20.993
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.503
???
IGC502.436
???
LC50FM7.019
???
LC50DM7.555
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???