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COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3SC)cc(OC)c21
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3SC)cc(OC)c21
Optimized 10
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(Cc3cccnc3SC)cn2c1=O
C26H27F3N4O2S
MolWeight516.18
TPSA61.42
logP5.12
QED0.28
SAscore3.08
Similarity0.72
COCCN1C(c2ccc(C(C)C)cc2)=NC2=C(C(F)(F)F)C(Cc3cccnc3SC)=CC21OC
C27H30F3N3O2S
MolWeight517.2
TPSA46.95
logP5.47
QED0.38
SAscore3.99
Similarity0.61
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(OC)ccc2c1=O
C22H23F3N2O3
MolWeight420.17
TPSA53.35
logP4.41
QED0.57
SAscore2.51
Similarity0.59
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(CC3=CC=C3)cnc21
C24H24F3N3O
MolWeight427.19
TPSA39.94
logP5.06
QED0.47
SAscore3.01
Similarity0.59
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(-c3cc[nH]n3)cc-2c1OC
C24H25F3N4O2
MolWeight458.19
TPSA64.96
logP5.41
QED0.38
SAscore3.29
Similarity0.55
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)cc(SC)c-2c1O
C21H23F3N2O2S
MolWeight424.14
TPSA47.28
logP5.43
QED0.5
SAscore2.86
Similarity0.52
COCCn1nc2cc(SC)c(C(F)(F)F)c-2nc1-c1ccc(C(C)C)cc1
C20H22F3N3OS
MolWeight409.14
TPSA39.94
logP5.1
QED0.5
SAscore2.84
Similarity0.51
COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C(F)(F)F)c(CC3=CN=C3)cc[n+]21
C23H24F3N4O+
MolWeight429.19
TPSA43.51
logP3.16
QED0.52
SAscore3.6
Similarity0.5
COCCn1c(-c2ccc(C(C)C)cc2)nc2c1=C(OC)C=2Cc1cncs1
C22H25N3O2S
MolWeight395.17
TPSA49.17
logP3.13
QED0.59
SAscore3.2
Similarity0.45
COCCn1nc2cc(C3C=CN=N3)c(C(F)(F)F)c-2nc1-c1ccc(C(C)C)cc1
C22H22F3N5O
MolWeight429.18
TPSA64.66
logP5.2
QED0.49
SAscore3.8
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)529.63
???
Molecular Refractivity (MR)141.512
???
Volume462
???
Density1.146
???
pKa5.356
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot9
???
nRing4
???
MaxRing9
???
nHet9
???
fChar0
???
nRig22
???
Flexibility0.409
???
Stereo Centers0
???
TPSA49.17
???
logS-5.422
???
logP7.208
???
Medicinal Chemistry
QED0.215
???
SAscore3.01
???
SCscore4.444
???
Fsp30.357
???
NPscore-0.947
???
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 Permeability0.421
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.743
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.514
???
T1/20.996
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.655
???
IGC502.44
???
LC50FM6.129
???
LC50DM6.277
???
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 Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???