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COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O
COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O
Optimized 10
COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(=O)c1nnn(C)n1
C23H20ClFN6O2
MolWeight466.13
TPSA88.93
logP3.23
QED0.5
SAscore4.06
Similarity0.76
COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)N1C
C20H18ClFN2O
MolWeight356.11
TPSA28.26
logP4.39
QED0.7
SAscore3.68
Similarity0.72
COc1cc(Cl)ccc1[C@@H]1CC2(CC2)c2c1[nH]c1cccc(F)c21
C20H17ClFNO
MolWeight341.1
TPSA25.02
logP4.69
QED0.65
SAscore3.64
Similarity0.72
COc1cc(Cl)ccc1[C@H]1c2c(F)cccc2C2(CC2)CN1C(C)=O
C20H19ClFNO2
MolWeight359.11
TPSA29.54
logP3.71
QED0.79
SAscore3.45
Similarity0.71
COc1cc(Cl)ccc1[C@@H]1C(=NC(C)=O)N(CC=O)CC2(CC2)c2c1[nH]c1cccc(F)c21
C25H23ClFN3O3
MolWeight467.14
TPSA74.76
logP4.08
QED0.57
SAscore4.23
Similarity0.68
COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CN2)N1C
C19H17ClFN3O
MolWeight357.1
TPSA50.2
logP3.22
QED0.69
SAscore4.11
Similarity0.66
CSc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C
C21H20ClFN2S
MolWeight386.1
TPSA19.03
logP5.15
QED0.57
SAscore3.95
Similarity0.66
COc1cc(Cl)ccc1[C@@H]1c2[nH]c3cccc(F)c3c2CCN1C(=O)C#N
C20H15ClFN3O2
MolWeight383.08
TPSA69.12
logP3.37
QED0.68
SAscore3.2
Similarity0.64
COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2CC2(CC2)CN1C(OC)C(C)=O
C25H26ClFN2O3
MolWeight456.16
TPSA54.56
logP4.54
QED0.57
SAscore4.29
Similarity0.64
CNCCN1C(=O)c2c([nH]c3cccc(F)c23)[C@@H]1c1ccc(Cl)cc1OC
C20H19ClFN3O2
MolWeight387.11
TPSA57.36
logP3.31
QED0.7
SAscore3.17
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)398.12
???
Molecular Refractivity (MR)106.4
???
Volume386.05
???
Density1.03
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot3
???
nRing5
???
MaxRing13
???
nHet6
???
fChar0
???
nRig25
???
Flexibility0.12
???
Stereo Centers1
???
TPSA45.33
???
logS-4.841
???
logP4.066
???
Medicinal Chemistry
QED0.66
???
SAscore3.64
???
SCscore4.016
???
Fsp30.32
???
NPscore-0.46
???
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 Permeability0.837
???
MDCK Permeability0.0
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.631%
???
VD2.158
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL10.008
???
T1/20.958
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.409
???
IGC501.719
???
LC50FM7.022
???
LC50DM7.542
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor+
???