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O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
Optimized 10
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
C24H19ClN6O
MolWeight442.13
TPSA102.25
logP4.56
QED0.3
SAscore3.0
Similarity0.84
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)n[nH]1
C20H16ClN5O
MolWeight377.1
TPSA86.46
logP4.11
QED0.49
SAscore2.52
Similarity0.78
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cc(Cl)ccn2)c[nH]1
C20H16ClN5O
MolWeight377.1
TPSA86.46
logP3.72
QED0.49
SAscore2.71
Similarity0.78
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2C2=Cc3cc(Cl)ccc32)c[nH]1
C23H17ClN4O
MolWeight400.11
TPSA73.57
logP4.74
QED0.39
SAscore2.86
Similarity0.76
O=C(NCc1ccccc1)C1=CC(c2n[nH]cc2-c2cccc(Cl)c2)=C1
C21H16ClN3O
MolWeight361.1
TPSA57.78
logP4.2
QED0.71
SAscore2.68
Similarity0.75
O=C(NCc1ccccc1)c1cc(-n2[nH]cc(-c3n[nH]cc3-c3cccc(Cl)c3)c2=O)n[nH]1
C23H18ClN7O2
MolWeight459.12
TPSA124.25
logP3.5
QED0.31
SAscore3.0
Similarity0.68
O=C(NCc1ccccc1)C1=CC(c2n[nH]cc2-c2cccc(Cl)c2)N1
C20H17ClN4O
MolWeight364.11
TPSA69.81
logP3.52
QED0.65
SAscore3.13
Similarity0.67
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2C(=O)NCc2ccccc2Cl)c[nH]1
C23H20ClN5O2
MolWeight433.13
TPSA102.67
logP3.99
QED0.35
SAscore2.58
Similarity0.64
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2CO)c[nH]1
C16H16N4O2
MolWeight296.13
TPSA93.8
logP1.92
QED0.58
SAscore2.65
Similarity0.62
O=C(NCc1ccccc1)c1cc(-c2n[nH]c3c2-c2cccc(Cl)c2C3=O)c[nH]1
C22H15ClN4O2
MolWeight402.09
TPSA90.64
logP4.06
QED0.42
SAscore2.66
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.85
???
Molecular Refractivity (MR)106.433
???
Volume328
???
Density1.149
???
pKa5.734
???
Check Acidbase
???
nHA2
???
nHD3
???
nRot5
???
nRing4
???
MaxRing6
???
nHet6
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA73.57
???
logS-5.532
???
logP4.655
???
Medicinal Chemistry
QED0.474
???
SAscore2.523
???
SCscore3.923
???
Fsp30.048
???
NPscore-1.444
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.504
???
MDCK Permeability6.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD5.036
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate---
???
Excretion
CL0.848
???
T1/20.747
???
Toxicity
hERG Blockers++
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.94
???
IGC502.034
???
LC50FM6.149
???
LC50DM7.761
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???